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

C24H17F5N2O3 — CID 135150755

IUPAC3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid
SMILESCc1ccc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C24H17F5N2O3/c1-12-2-3-13(11-30-12)20-16(21(32)33)9-15(10-19(20)26)31-22(34)23(6-7-23)17-5-4-14(8-18(17)25)24(27,28)29/h2-5,8-11H,6-7H2,1H3,(H,31,34)(H,32,33)
InChIKeyPIBQZIJQJPHVRJ-UHFFFAOYSA-N
MW476.40 g/mol
LogP5.72
Rot. Bonds5

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

3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid (PubChem CID 135150755) has the molecular formula C24H17F5N2O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid
PubChem CID135150755
Molecular FormulaC24H17F5N2O3
Molecular Weight476.40 g/mol
Exact Mass476.12
IUPAC Name3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid
SMILESCc1ccc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C24H17F5N2O3/c1-12-2-3-13(11-30-12)20-16(21(32)33)9-15(10-19(20)26)31-22(34)23(6-7-23)17-5-4-14(8-18(17)25)24(27,28)29/h2-5,8-11H,6-7H2,1H3,(H,31,34)(H,32,33)
InChIKeyPIBQZIJQJPHVRJ-UHFFFAOYSA-N
XLogP5.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid?
The IUPAC name of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid (CID 135150755) is 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid?
The canonical SMILES for 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid is Cc1ccc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid?
The InChIKey is PIBQZIJQJPHVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N2O3/c1-12-2-3-13(11-30-12)20-16(21(32)33)9-15(10-19(20)26)31-22(34)23(6-7-23)17-5-4-14(8-18(17)25)24(27,28)29/h2-5,8-11H,6-7H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid?
3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid has a molecular weight of 476.40 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(6-methyl-3-pyridinyl)benzoic acid is sourced from PubChem (CID 135150755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).