2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid

C19H22F2N2O2 — CID 69347017

IUPAC2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid
SMILESCC[C@H](C)N(c1ccccc1)c1cc(C(=O)O)cc(CC(C)(F)F)n1
InChIInChI=1S/C19H22F2N2O2/c1-4-13(2)23(16-8-6-5-7-9-16)17-11-14(18(24)25)10-15(22-17)12-19(3,20)21/h5-11,13H,4,12H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyGQLKMWRJTOPFDT-ZDUSSCGKSA-N
MW348.39 g/mol
LogP4.91
Rot. Bonds7

About 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid

2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid (PubChem CID 69347017) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid
PubChem CID69347017
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid
SMILESCC[C@H](C)N(c1ccccc1)c1cc(C(=O)O)cc(CC(C)(F)F)n1
InChIInChI=1S/C19H22F2N2O2/c1-4-13(2)23(16-8-6-5-7-9-16)17-11-14(18(24)25)10-15(22-17)12-19(3,20)21/h5-11,13H,4,12H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyGQLKMWRJTOPFDT-ZDUSSCGKSA-N
XLogP4.91
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid (CID 69347017) is 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid is CC[C@H](C)N(c1ccccc1)c1cc(C(=O)O)cc(CC(C)(F)F)n1.
What is the InChIKey of 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid?
The InChIKey is GQLKMWRJTOPFDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-4-13(2)23(16-8-6-5-7-9-16)17-11-14(18(24)25)10-15(22-17)12-19(3,20)21/h5-11,13H,4,12H2,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid?
2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid has a molecular weight of 348.39 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 69347017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).