6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C37H41FN4O2S — CID 130307483

About 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130307483) has the molecular formula C37H41FN4O2S and a molecular weight of 624.83 g/mol. Its IUPAC name is 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130307483
• Molecular Formula: C37H41FN4O2S
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.29
• IUPAC Name: 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NC(C)CC3CC(C)CC(C)C3)n1)CC2
• InChI: InChI=1S/C37H41FN4O2S/c1-22-17-23(2)19-26(18-22)20-25(4)39-33-14-8-12-30(40-33)37(44)42-16-15-27-21-32(45-35(27)28-10-5-6-13-31(28)42)36(43)41-34-24(3)9-7-11-29(34)38/h5-14,21-23,25-26H,15-20H2,1-4H3,(H,39,40)(H,41,43)
• InChIKey: SSYOXVDLHVMFTN-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130307483) is 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NC(C)CC3CC(C)CC(C)C3)n1)CC2.

What is the InChIKey of 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is SSYOXVDLHVMFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN4O2S/c1-22-17-23(2)19-26(18-22)20-25(4)39-33-14-8-12-30(40-33)37(44)42-16-15-27-21-32(45-35(27)28-10-5-6-13-31(28)42)36(43)41-34-24(3)9-7-11-29(34)38/h5-14,21-23,25-26H,15-20H2,1-4H3,(H,39,40)(H,41,43).

What are the key properties of 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 624.83 g/mol, XLogP of 8.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[1-(3,5-dimethylcyclohexyl)propan-2-ylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130307483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).