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178174-20-4 | 3-Quinolinecarboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-(trifluoromethoxy)-, (S)- (9CI)
CAS No: 178174-20-4 Catalog No: AG0025T2 MDL No:
Product Description
Catalog Number:
AG0025T2
Chemical Name:
3-Quinolinecarboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-(trifluoromethoxy)-, (S)- (9CI)
CAS Number:
178174-20-4
Molecular Formula:
C18H17F4N3O4
Molecular Weight:
415.3389
IUPAC Name:
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
InChI:
InChI=1S/C18H17F4N3O4/c19-12-5-10-13(25(9-1-2-9)7-11(15(10)26)17(27)28)16(29-18(20,21)22)14(12)24-4-3-8(23)6-24/h5,7-9H,1-4,6,23H2,(H,27,28)/t8-/m0/s1
InChI Key:
URNIGUPATKKUTL-QMMMGPOBSA-N
SMILES:
N[C@H]1CCN(C1)c1c(F)cc2c(c1OC(F)(F)F)n(cc(c2=O)C(=O)O)C1CC1
Properties
Complexity:
726
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
415.116g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
415.345g/mol
Monoisotopic Mass:
415.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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