N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide

C25H25F3N4O2S — CID 70654950

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654950) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 70654950
• Molecular Formula: C25H25F3N4O2S
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.17
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc([S@](C)=O)cc3F)n2)C1
• InChI: InChI=1S/C25H25F3N4O2S/c1-13-7-14(9-15(29)8-13)17-5-6-30-12-22(17)32-25(33)21-4-3-18(26)24(31-21)23-19(27)10-16(35(2)34)11-20(23)28/h3-6,10-15H,7-9,29H2,1-2H3,(H,32,33)/t13-,14+,15-,35-/m0/s1
• InChIKey: AWEMRKSQPIRKQS-PTAWPGSPSA-N
• XLogP: 4.78
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide (CID 70654950) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc([S@](C)=O)cc3F)n2)C1.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is AWEMRKSQPIRKQS-PTAWPGSPSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-13-7-14(9-15(29)8-13)17-5-6-30-12-22(17)32-25(33)21-4-3-18(26)24(31-21)23-19(27)10-16(35(2)34)11-20(23)28/h3-6,10-15H,7-9,29H2,1-2H3,(H,32,33)/t13-,14+,15-,35-/m0/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).