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

C27H29F3N4O2 — CID 72548914

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

N-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72548914) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 72548914
• Molecular Formula: C27H29F3N4O2
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.22
• IUPAC Name: N-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
• SMILES: CCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C27H29F3N4O2/c1-4-36-26-15(3)11-16(12-21(26)31)17-7-8-32-13-23(17)34-27(35)22-6-5-18(28)25(33-22)24-19(29)9-14(2)10-20(24)30/h5-10,13,15-16,21,26H,4,11-12,31H2,1-3H3,(H,34,35)/t15-,16+,21+,26-/m0/s1
• InChIKey: SRRKWAYGAFFJAH-PSTLZIQHSA-N
• XLogP: 5.37
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide (CID 72548914) is N-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide.

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

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

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

The InChIKey is SRRKWAYGAFFJAH-PSTLZIQHSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-4-36-26-15(3)11-16(12-21(26)31)17-7-8-32-13-23(17)34-27(35)22-6-5-18(28)25(33-22)24-19(29)9-14(2)10-20(24)30/h5-10,13,15-16,21,26H,4,11-12,31H2,1-3H3,(H,34,35)/t15-,16+,21+,26-/m0/s1.

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

N-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 498.55 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72548914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).