5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid

C41H33F3N4O5 — CID 159887242

IUPAC5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(C(=O)O)c1.O=C(O)c1cc(C2CC2)ccc1Nc1c[nH]c(=O)c(-c2ccccc2)c1
InChIInChI=1S/C21H18N2O3.C20H15F3N2O2/c24-20-17(14-4-2-1-3-5-14)11-16(12-22-20)23-19-9-8-15(13-6-7-13)10-18(19)21(25)26;1-12-5-7-18(16(9-12)19(26)27)25-15-6-8-17(24-11-15)13-3-2-4-14(10-13)20(21,22)23/h1-5,8-13,23H,6-7H2,(H,22,24)(H,25,26);2-11,25H,1H3,(H,26,27)
InChIKeyNUHFJNQWVCQYAE-UHFFFAOYSA-N
MW718.73 g/mol
LogP9.88
Rot. Bonds9

About 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid

5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (PubChem CID 159887242) has the molecular formula C41H33F3N4O5 and a molecular weight of 718.73 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
PubChem CID159887242
Molecular FormulaC41H33F3N4O5
Molecular Weight718.73 g/mol
Exact Mass718.24
IUPAC Name5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(C(=O)O)c1.O=C(O)c1cc(C2CC2)ccc1Nc1c[nH]c(=O)c(-c2ccccc2)c1
InChIInChI=1S/C21H18N2O3.C20H15F3N2O2/c24-20-17(14-4-2-1-3-5-14)11-16(12-22-20)23-19-9-8-15(13-6-7-13)10-18(19)21(25)26;1-12-5-7-18(16(9-12)19(26)27)25-15-6-8-17(24-11-15)13-3-2-4-14(10-13)20(21,22)23/h1-5,8-13,23H,6-7H2,(H,22,24)(H,25,26);2-11,25H,1H3,(H,26,27)
InChIKeyNUHFJNQWVCQYAE-UHFFFAOYSA-N
XLogP9.88
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.73
LogP ≤ 59.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid with MolForge

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Related Compounds

3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
2-Amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11619799
5-Cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)pyridin-3-yl]amino]benzoic acid
CID 25164124
5-Methyl-2-[[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 25186446
2-(5-Fluoro-6-phenylpyridin-3-ylamino)-5-methylbenzoic acid
CID 25186450
5-Cyclopropyl-2-[(5-phenyl-3-pyridinyl)amino]benzoic acid
CID 25186720
5-Cyclopropyl-2-[(6-cyclopropyl-5-phenyl-3-pyridinyl)amino]benzoic acid
CID 25186998
2-[[6-[3-(Dimethylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187852
5-Methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 25188117
2-[[6-(2,6-Difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188384
5-Methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid
CID 25188662
2-[[6-[3-(Cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847426

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (CID 159887242) is 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(C(=O)O)c1.O=C(O)c1cc(C2CC2)ccc1Nc1c[nH]c(=O)c(-c2ccccc2)c1.
What is the InChIKey of 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The InChIKey is NUHFJNQWVCQYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3.C20H15F3N2O2/c24-20-17(14-4-2-1-3-5-14)11-16(12-22-20)23-19-9-8-15(13-6-7-13)10-18(19)21(25)26;1-12-5-7-18(16(9-12)19(26)27)25-15-6-8-17(24-11-15)13-3-2-4-14(10-13)20(21,22)23/h1-5,8-13,23H,6-7H2,(H,22,24)(H,25,26);2-11,25H,1H3,(H,26,27).
What are the key properties of 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid has a molecular weight of 718.73 g/mol, XLogP of 9.88, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[(6-oxo-5-phenyl-1H-pyridin-3-yl)amino]benzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 159887242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).