2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid

C21H16F2N2O3 — CID 24988659

IUPAC2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1c(F)cc(-c2cccc(OC3CC3)c2)cc1F
InChIInChI=1S/C21H16F2N2O3/c22-17-10-13(12-3-1-4-15(9-12)28-14-6-7-14)11-18(23)19(17)25-20-16(21(26)27)5-2-8-24-20/h1-5,8-11,14H,6-7H2,(H,24,25)(H,26,27)
InChIKeyHDMKCCZQFFZZNN-UHFFFAOYSA-N
MW382.37 g/mol
LogP5.01
Rot. Bonds6

About 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid

2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid (PubChem CID 24988659) has the molecular formula C21H16F2N2O3 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
PubChem CID24988659
Molecular FormulaC21H16F2N2O3
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1c(F)cc(-c2cccc(OC3CC3)c2)cc1F
InChIInChI=1S/C21H16F2N2O3/c22-17-10-13(12-3-1-4-15(9-12)28-14-6-7-14)11-18(23)19(17)25-20-16(21(26)27)5-2-8-24-20/h1-5,8-11,14H,6-7H2,(H,24,25)(H,26,27)
InChIKeyHDMKCCZQFFZZNN-UHFFFAOYSA-N
XLogP5.01
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid (CID 24988659) is 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1c(F)cc(-c2cccc(OC3CC3)c2)cc1F.
What is the InChIKey of 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid?
The InChIKey is HDMKCCZQFFZZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3/c22-17-10-13(12-3-1-4-15(9-12)28-14-6-7-14)11-18(23)19(17)25-20-16(21(26)27)5-2-8-24-20/h1-5,8-11,14H,6-7H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid?
2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid has a molecular weight of 382.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclopropyloxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 24988659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).