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1160221-26-0 | Benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-, hydrochloride (1:1)
CAS No: 1160221-26-0 Catalog No: AG000BEM MDL No:MFCD16659050
Product Description
Catalog Number:
AG000BEM
Chemical Name:
Benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-, hydrochloride (1:1)
CAS Number:
1160221-26-0
Molecular Formula:
C24H19ClF2N2O5
Molecular Weight:
488.8679
MDL Number:
MFCD16659050
IUPAC Name:
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid;hydrochloride
InChI:
InChI=1S/C24H18F2N2O5.ClH/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17;/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31);1H
InChI Key:
YNVODGKBKZCGGN-UHFFFAOYSA-N
SMILES:
O=C(C1(CC1)c1ccc2c(c1)OC(O2)(F)F)Nc1ccc(c(n1)c1cccc(c1)C(=O)O)C.Cl
Properties
Complexity:
776
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
488.095g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
488.872g/mol
Monoisotopic Mass:
488.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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