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

C28H31F3N4O3 — CID 91937563

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

N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 91937563) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 91937563
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
• SMILES: CO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC(C)C)cc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C28H31F3N4O3/c1-14(2)38-17-11-20(30)25(21(31)12-17)26-19(29)5-6-23(34-26)28(36)35-24-13-33-8-7-18(24)16-9-15(3)27(37-4)22(32)10-16/h5-8,11-16,22,27H,9-10,32H2,1-4H3,(H,35,36)/t15-,16+,22+,27-/m0/s1
• InChIKey: FKRJLOFLENGVAA-WOHUVRFHSA-N
• XLogP: 5.46
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide (CID 91937563) is N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide.

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

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

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

The InChIKey is FKRJLOFLENGVAA-WOHUVRFHSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-14(2)38-17-11-20(30)25(21(31)12-17)26-19(29)5-6-23(34-26)28(36)35-24-13-33-8-7-18(24)16-9-15(3)27(37-4)22(32)10-16/h5-8,11-16,22,27H,9-10,32H2,1-4H3,(H,35,36)/t15-,16+,22+,27-/m0/s1.

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

N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).