3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid

C29H23ClF3N3O3 — CID 71060180

IUPAC3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(NCc3cc(F)c(F)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2Cl)c(F)c1
InChIInChI=1S/C29H23ClF3N3O3/c1-16-2-5-21(24(31)10-16)20-6-4-19(12-23(20)30)35-15-18-11-25(32)26(33)13-22(18)17-3-7-27(36-14-17)29(39)34-9-8-28(37)38/h2-7,10-14,35H,8-9,15H2,1H3,(H,34,39)(H,37,38)
InChIKeyBGHFTCJPUSYILN-UHFFFAOYSA-N
MW553.97 g/mol
LogP6.61
Rot. Bonds9

About 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060180) has the molecular formula C29H23ClF3N3O3 and a molecular weight of 553.97 g/mol. Its IUPAC name is 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060180
Molecular FormulaC29H23ClF3N3O3
Molecular Weight553.97 g/mol
Exact Mass553.14
IUPAC Name3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(NCc3cc(F)c(F)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2Cl)c(F)c1
InChIInChI=1S/C29H23ClF3N3O3/c1-16-2-5-21(24(31)10-16)20-6-4-19(12-23(20)30)35-15-18-11-25(32)26(33)13-22(18)17-3-7-27(36-14-17)29(39)34-9-8-28(37)38/h2-7,10-14,35H,8-9,15H2,1H3,(H,34,39)(H,37,38)
InChIKeyBGHFTCJPUSYILN-UHFFFAOYSA-N
XLogP6.61
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.97
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 123437557
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-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060135
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-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060064
5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carboxamide
CID 141349561
ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 159197439
3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059948
3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059862
3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89236088

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060180) is 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2ccc(NCc3cc(F)c(F)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2Cl)c(F)c1.
What is the InChIKey of 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is BGHFTCJPUSYILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O3/c1-16-2-5-21(24(31)10-16)20-6-4-19(12-23(20)30)35-15-18-11-25(32)26(33)13-22(18)17-3-7-27(36-14-17)29(39)34-9-8-28(37)38/h2-7,10-14,35H,8-9,15H2,1H3,(H,34,39)(H,37,38).
What are the key properties of 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 553.97 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).