2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid

C21H15ClF2N2O2 — CID 24989389

IUPAC2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc(-c2ccccc2Cl)cc1F
InChIInChI=1S/C21H15ClF2N2O2/c22-16-4-2-1-3-14(16)12-8-17(23)19(18(24)9-12)26-20-15(21(27)28)7-13(10-25-20)11-5-6-11/h1-4,7-11H,5-6H2,(H,25,26)(H,27,28)
InChIKeyZKRHRLQUCOCOEJ-UHFFFAOYSA-N
MW400.81 g/mol
LogP6.00
Rot. Bonds5

About 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid

2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid (PubChem CID 24989389) has the molecular formula C21H15ClF2N2O2 and a molecular weight of 400.81 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid
PubChem CID24989389
Molecular FormulaC21H15ClF2N2O2
Molecular Weight400.81 g/mol
Exact Mass400.08
IUPAC Name2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc(-c2ccccc2Cl)cc1F
InChIInChI=1S/C21H15ClF2N2O2/c22-16-4-2-1-3-14(16)12-8-17(23)19(18(24)9-12)26-20-15(21(27)28)7-13(10-25-20)11-5-6-11/h1-4,7-11H,5-6H2,(H,25,26)(H,27,28)
InChIKeyZKRHRLQUCOCOEJ-UHFFFAOYSA-N
XLogP6.00
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.81
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid (CID 24989389) is 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid is O=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc(-c2ccccc2Cl)cc1F.
What is the InChIKey of 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid?
The InChIKey is ZKRHRLQUCOCOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O2/c22-16-4-2-1-3-14(16)12-8-17(23)19(18(24)9-12)26-20-15(21(27)28)7-13(10-25-20)11-5-6-11/h1-4,7-11H,5-6H2,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid?
2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid has a molecular weight of 400.81 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-2,6-difluoroanilino]-5-cyclopropylpyridine-3-carboxylic acid is sourced from PubChem (CID 24989389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).