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

C24H15F7N2O3 — CID 135150669

IUPAC2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc(F)c1-c1ccc(C(F)F)nc1
InChIInChI=1S/C24H15F7N2O3/c25-16-7-12(24(29,30)31)2-3-15(16)23(5-6-23)22(36)33-13-8-14(21(34)35)19(17(26)9-13)11-1-4-18(20(27)28)32-10-11/h1-4,7-10,20H,5-6H2,(H,33,36)(H,34,35)
InChIKeyDKWUKFNDRSQFMF-UHFFFAOYSA-N
MW512.38 g/mol
LogP6.35
Rot. Bonds6

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

2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150669) has the molecular formula C24H15F7N2O3 and a molecular weight of 512.38 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150669
Molecular FormulaC24H15F7N2O3
Molecular Weight512.38 g/mol
Exact Mass512.10
IUPAC Name2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc(F)c1-c1ccc(C(F)F)nc1
InChIInChI=1S/C24H15F7N2O3/c25-16-7-12(24(29,30)31)2-3-15(16)23(5-6-23)22(36)33-13-8-14(21(34)35)19(17(26)9-13)11-1-4-18(20(27)28)32-10-11/h1-4,7-10,20H,5-6H2,(H,33,36)(H,34,35)
InChIKeyDKWUKFNDRSQFMF-UHFFFAOYSA-N
XLogP6.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.38
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150669) is 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is O=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc(F)c1-c1ccc(C(F)F)nc1.
What is the InChIKey of 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is DKWUKFNDRSQFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F7N2O3/c25-16-7-12(24(29,30)31)2-3-15(16)23(5-6-23)22(36)33-13-8-14(21(34)35)19(17(26)9-13)11-1-4-18(20(27)28)32-10-11/h1-4,7-10,20H,5-6H2,(H,33,36)(H,34,35).
What are the key properties of 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 512.38 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).