2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C24H16F6N2O4 — CID 135175626

IUPAC2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(OC(F)(F)F)cc3F)CC2)ccc1-c1ccc(C(F)F)nc1
InChIInChI=1S/C24H16F6N2O4/c25-18-10-14(36-24(28,29)30)3-5-17(18)23(7-8-23)22(35)32-13-2-4-15(16(9-13)21(33)34)12-1-6-19(20(26)27)31-11-12/h1-6,9-11,20H,7-8H2,(H,32,35)(H,33,34)
InChIKeyGKFAOJNFOVPRGW-UHFFFAOYSA-N
MW510.39 g/mol
LogP6.09
Rot. Bonds7

About 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135175626) has the molecular formula C24H16F6N2O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135175626
Molecular FormulaC24H16F6N2O4
Molecular Weight510.39 g/mol
Exact Mass510.10
IUPAC Name2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(OC(F)(F)F)cc3F)CC2)ccc1-c1ccc(C(F)F)nc1
InChIInChI=1S/C24H16F6N2O4/c25-18-10-14(36-24(28,29)30)3-5-17(18)23(7-8-23)22(35)32-13-2-4-15(16(9-13)21(33)34)12-1-6-19(20(26)27)31-11-12/h1-6,9-11,20H,7-8H2,(H,32,35)(H,33,34)
InChIKeyGKFAOJNFOVPRGW-UHFFFAOYSA-N
XLogP6.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150679
methyl 2-(1-ethylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175717
benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 160930637
methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
CID 135176320
2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150999
ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919263
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175770
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
1-(2,4-difluorophenyl)-N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]cyclopropane-1-carboxamide
CID 135178768
potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 171476178
methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919347
2-(difluoromethyl)-5-fluoropyridine-4-carboxylic acid
CID 118809173

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135175626) is 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid is O=C(O)c1cc(NC(=O)C2(c3ccc(OC(F)(F)F)cc3F)CC2)ccc1-c1ccc(C(F)F)nc1.
What is the InChIKey of 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is GKFAOJNFOVPRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O4/c25-18-10-14(36-24(28,29)30)3-5-17(18)23(7-8-23)22(35)32-13-2-4-15(16(9-13)21(33)34)12-1-6-19(20(26)27)31-11-12/h1-6,9-11,20H,7-8H2,(H,32,35)(H,33,34).
What are the key properties of 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 510.39 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135175626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).