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

C26H27F3N4O2 — CID 46178612

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

N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 46178612) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 46178612
• Molecular Formula: C26H27F3N4O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-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)CC(C)(C)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C26H27F3N4O2/c1-26(2)11-14(8-15(30)12-26)17-6-7-31-13-22(17)33-25(34)21-5-4-18(27)24(32-21)23-19(28)9-16(35-3)10-20(23)29/h4-7,9-10,13-15H,8,11-12,30H2,1-3H3,(H,33,34)/t14-,15+/m0/s1
• InChIKey: HMFMRXDOISLKHG-LSDHHAIUSA-N
• XLogP: 5.44
• TPSA: 90.13 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	484.52
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide (CID 46178612) is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-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)CC(C)(C)C3)ccc2F)c(F)c1.

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

The InChIKey is HMFMRXDOISLKHG-LSDHHAIUSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-26(2)11-14(8-15(30)12-26)17-6-7-31-13-22(17)33-25(34)21-5-4-18(27)24(32-21)23-19(28)9-16(35-3)10-20(23)29/h4-7,9-10,13-15H,8,11-12,30H2,1-3H3,(H,33,34)/t14-,15+/m0/s1.

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

N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 46178612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).