2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid

C26H18F4N2O4 — CID 91018838

IUPAC2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)ccn2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C26H18F4N2O4/c1-36-22-7-4-14(21-12-15(25(34)35)8-10-32-21)11-18(22)23(20-3-2-9-31-20)24(33)17-6-5-16(13-19(17)27)26(28,29)30/h2-13,23,31H,1H3,(H,34,35)
InChIKeyYEIFOJFHMKQSAM-UHFFFAOYSA-N
MW498.43 g/mol
LogP5.96
Rot. Bonds7

About 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid

2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid (PubChem CID 91018838) has the molecular formula C26H18F4N2O4 and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid
PubChem CID91018838
Molecular FormulaC26H18F4N2O4
Molecular Weight498.43 g/mol
Exact Mass498.12
IUPAC Name2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)ccn2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C26H18F4N2O4/c1-36-22-7-4-14(21-12-15(25(34)35)8-10-32-21)11-18(22)23(20-3-2-9-31-20)24(33)17-6-5-16(13-19(17)27)26(28,29)30/h2-13,23,31H,1H3,(H,34,35)
InChIKeyYEIFOJFHMKQSAM-UHFFFAOYSA-N
XLogP5.96
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US11866436, Example 132
CID 164915166
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
(S)-4-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)benzoic Acid
CID 71144095
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 117850083
US9682968, Example-17-8
CID 90467897
5-(4-Butoxy-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)phenyl)picolinic acid
CID 46879905
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164619706
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
CID 46179472
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid
CID 46179567
5-[4-(2-fluoro-5-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)pyridin-2-yl]-1H-pyrrole-3-carboxylic acid
CID 51001540
5-{4-[3-(2-Fluoro-5-methyl-phenylcarbamoyl)-phenoxy]-pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51001626
6-Fluoro-5-(4-methoxy-phenyl)-1H-indole-3-carboxylic acid
CID 86698660

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid (CID 91018838) is 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid is COc1ccc(-c2cc(C(=O)O)ccn2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.
What is the InChIKey of 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid?
The InChIKey is YEIFOJFHMKQSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N2O4/c1-36-22-7-4-14(21-12-15(25(34)35)8-10-32-21)11-18(22)23(20-3-2-9-31-20)24(33)17-6-5-16(13-19(17)27)26(28,29)30/h2-13,23,31H,1H3,(H,34,35).
What are the key properties of 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid?
2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid has a molecular weight of 498.43 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 91018838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).