3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

C30H21ClF4N4O3 — CID 71060064

IUPAC3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESN#Cc1cc(NCc2ccc(Cl)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)ccc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C30H21ClF4N4O3/c31-21-4-1-18(24(13-21)19-3-8-27(39-16-19)29(42)37-10-9-28(40)41)15-38-22-5-6-23(20(11-22)14-36)17-2-7-26(32)25(12-17)30(33,34)35/h1-8,11-13,16,38H,9-10,15H2,(H,37,42)(H,40,41)
InChIKeyBYEVFGJPIPJMGR-UHFFFAOYSA-N
MW596.97 g/mol
LogP6.92
Rot. Bonds9

About 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060064) has the molecular formula C30H21ClF4N4O3 and a molecular weight of 596.97 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060064
Molecular FormulaC30H21ClF4N4O3
Molecular Weight596.97 g/mol
Exact Mass596.12
IUPAC Name3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESN#Cc1cc(NCc2ccc(Cl)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)ccc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C30H21ClF4N4O3/c31-21-4-1-18(24(13-21)19-3-8-27(39-16-19)29(42)37-10-9-28(40)41)15-38-22-5-6-23(20(11-22)14-36)17-2-7-26(32)25(12-17)30(33,34)35/h1-8,11-13,16,38H,9-10,15H2,(H,37,42)(H,40,41)
InChIKeyBYEVFGJPIPJMGR-UHFFFAOYSA-N
XLogP6.92
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.97
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059986
3-[[5-[2-[[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89235910
3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060094
3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060135
5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 153004619
3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 123437557
3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89236088
3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060180
3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 159197439
5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 158628448

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060064) is 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is N#Cc1cc(NCc2ccc(Cl)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)ccc1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is BYEVFGJPIPJMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF4N4O3/c31-21-4-1-18(24(13-21)19-3-8-27(39-16-19)29(42)37-10-9-28(40)41)15-38-22-5-6-23(20(11-22)14-36)17-2-7-26(32)25(12-17)30(33,34)35/h1-8,11-13,16,38H,9-10,15H2,(H,37,42)(H,40,41).
What are the key properties of 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 596.97 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).