5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid

C25H16ClF2N3O3 — CID 25217446

IUPAC5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid
SMILESO=C(c1ccc(Nc2ccc(Cl)cn2)cc1)c1ccc(Nc2ccc(F)c(F)c2)c(C(=O)O)c1
InChIInChI=1S/C25H16ClF2N3O3/c26-16-4-10-23(29-13-16)31-17-5-1-14(2-6-17)24(32)15-3-9-22(19(11-15)25(33)34)30-18-7-8-20(27)21(28)12-18/h1-13,30H,(H,29,31)(H,33,34)
InChIKeyCELAOOSHFXEXGR-UHFFFAOYSA-N
MW479.87 g/mol
LogP6.43
Rot. Bonds7

About 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid

5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid (PubChem CID 25217446) has the molecular formula C25H16ClF2N3O3 and a molecular weight of 479.87 g/mol. Its IUPAC name is 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid.

Molecular Properties

Compound Name5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid
PubChem CID25217446
Molecular FormulaC25H16ClF2N3O3
Molecular Weight479.87 g/mol
Exact Mass479.08
IUPAC Name5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid
SMILESO=C(c1ccc(Nc2ccc(Cl)cn2)cc1)c1ccc(Nc2ccc(F)c(F)c2)c(C(=O)O)c1
InChIInChI=1S/C25H16ClF2N3O3/c26-16-4-10-23(29-13-16)31-17-5-1-14(2-6-17)24(32)15-3-9-22(19(11-15)25(33)34)30-18-7-8-20(27)21(28)12-18/h1-13,30H,(H,29,31)(H,33,34)
InChIKeyCELAOOSHFXEXGR-UHFFFAOYSA-N
XLogP6.43
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.87
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(4-chloroanilino)benzoic acid
CID 70686076
N-(3-chloro-4-methoxyphenyl)-6-(3,4-difluoroanilino)pyridine-3-carboxamide
CID 109163790
6-(4-chloro-2-fluoroanilino)pyridine-3-carboxylic acid
CID 54954335
5-chloro-2-(3-fluoro-4-methylanilino)pyridine-4-carboxylic acid
CID 114919129
N-[6-(3-chloro-4-methoxyanilino)-3-pyridinyl]-3,4-difluorobenzamide
CID 113019113
N-(3,4-difluorophenyl)-6-(4-ethylanilino)pyridine-3-carboxamide
CID 109162873
3,4-difluoro-N-[6-(4-propan-2-ylanilino)-3-pyridinyl]benzamide
CID 113017842
2-chloro-6-(3,4-difluoroanilino)pyridine-4-carboxylic acid
CID 43343649
3,4-difluoro-N-[6-(2,3,4-trifluoroanilino)-3-pyridinyl]benzamide
CID 113023072
2-[(6-bromo-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657259
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
6-(3,4-difluoroanilino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109164202

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid?
The IUPAC name of 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid (CID 25217446) is 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid.
What is the SMILES notation for 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid?
The canonical SMILES for 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid is O=C(c1ccc(Nc2ccc(Cl)cn2)cc1)c1ccc(Nc2ccc(F)c(F)c2)c(C(=O)O)c1.
What is the InChIKey of 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid?
The InChIKey is CELAOOSHFXEXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N3O3/c26-16-4-10-23(29-13-16)31-17-5-1-14(2-6-17)24(32)15-3-9-22(19(11-15)25(33)34)30-18-7-8-20(27)21(28)12-18/h1-13,30H,(H,29,31)(H,33,34).
What are the key properties of 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid?
5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid has a molecular weight of 479.87 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid is sourced from PubChem (CID 25217446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).