6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide

C24H22F3N3O2 — CID 46178939

IUPAC6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C24H22F3N3O2/c1-13-9-14(11-15(31)10-13)16-7-8-28-12-21(16)30-24(32)20-6-5-19(27)23(29-20)22-17(25)3-2-4-18(22)26/h2-8,12-15,31H,9-11H2,1H3,(H,30,32)/t13-,14+,15-/m0/s1
InChIKeyWUOBKQMEZQEJEO-ZNMIVQPWSA-N
MW441.45 g/mol
LogP5.08
Rot. Bonds4

About 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide

6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 46178939) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
PubChem CID46178939
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C24H22F3N3O2/c1-13-9-14(11-15(31)10-13)16-7-8-28-12-21(16)30-24(32)20-6-5-19(27)23(29-20)22-17(25)3-2-4-18(22)26/h2-8,12-15,31H,9-11H2,1H3,(H,30,32)/t13-,14+,15-/m0/s1
InChIKeyWUOBKQMEZQEJEO-ZNMIVQPWSA-N
XLogP5.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide (CID 46178939) is 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide is C[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is WUOBKQMEZQEJEO-ZNMIVQPWSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-13-9-14(11-15(31)10-13)16-7-8-28-12-21(16)30-24(32)20-6-5-19(27)23(29-20)22-17(25)3-2-4-18(22)26/h2-8,12-15,31H,9-11H2,1H3,(H,30,32)/t13-,14+,15-/m0/s1.
What are the key properties of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 46178939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).