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

C26H27F3N4O3 — CID 91937599

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

N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 91937599) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 91937599
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
• SMILES: COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](OC)[C@@H](C)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C26H27F3N4O3/c1-13-8-14(9-20(30)25(13)36-3)16-6-7-31-12-22(16)33-26(34)21-5-4-17(27)24(32-21)23-18(28)10-15(35-2)11-19(23)29/h4-7,10-14,20,25H,8-9,30H2,1-3H3,(H,33,34)/t13-,14+,20+,25+/m0/s1
• InChIKey: UEPBAYVBVVMZEN-VEYLPCSISA-N
• XLogP: 4.68
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide (CID 91937599) is N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide is COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](OC)[C@@H](C)C3)ccc2F)c(F)c1.

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

The InChIKey is UEPBAYVBVVMZEN-VEYLPCSISA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-13-8-14(9-20(30)25(13)36-3)16-6-7-31-12-22(16)33-26(34)21-5-4-17(27)24(32-21)23-18(28)10-15(35-2)11-19(23)29/h4-7,10-14,20,25H,8-9,30H2,1-3H3,(H,33,34)/t13-,14+,20+,25+/m0/s1.

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

N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).