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439111-46-3 | 4-(4-tert-butylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CAS No: 439111-46-3 Catalog No: AG00IVN9 MDL No:MFCD03012448
Product Description
Catalog Number:
AG00IVN9
Chemical Name:
4-(4-tert-butylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CAS Number:
439111-46-3
Molecular Formula:
C23H25N3O2
Molecular Weight:
375.4635
MDL Number:
MFCD03012448
IUPAC Name:
4-(4-tert-butylbenzoyl)-N-(2-pyridin-2-ylethyl)-1H-pyrrole-2-carboxamide
InChI:
InChI=1S/C23H25N3O2/c1-23(2,3)18-9-7-16(8-10-18)21(27)17-14-20(26-15-17)22(28)25-13-11-19-6-4-5-12-24-19/h4-10,12,14-15,26H,11,13H2,1-3H3,(H,25,28)
InChI Key:
BOPGFRQPXYLMRT-UHFFFAOYSA-N
SMILES:
O=C(c1[nH]cc(c1)C(=O)c1ccc(cc1)C(C)(C)C)NCCc1ccccn1
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.195g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
375.472g/mol
Monoisotopic Mass:
375.195g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
74.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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