6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C41H31FN6O2S — CID 130248034

About 6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248034) has the molecular formula C41H31FN6O2S and a molecular weight of 690.80 g/mol. Its IUPAC name is 6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)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-benzyl-5-pyridin-2-ylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248034
• Molecular Formula: C41H31FN6O2S
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.22
• IUPAC Name: 6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)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(-c3cnn(Cc4ccccc4)c3-c3ccccn3)n1)CC2
• InChI: InChI=1S/C41H31FN6O2S/c1-26-11-9-15-31(42)37(26)46-40(49)36-23-28-20-22-47(35-19-6-5-14-29(35)39(28)51-36)41(50)34-18-10-17-32(45-34)30-24-44-48(25-27-12-3-2-4-13-27)38(30)33-16-7-8-21-43-33/h2-19,21,23-24H,20,22,25H2,1H3,(H,46,49)
• InChIKey: GYDAMUFOCPENFK-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)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-benzyl-5-pyridin-2-ylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248034) is 6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)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-benzyl-5-pyridin-2-ylpyrazol-4-yl)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-benzyl-5-pyridin-2-ylpyrazol-4-yl)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(-c3cnn(Cc4ccccc4)c3-c3ccccn3)n1)CC2.

What is the InChIKey of 6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is GYDAMUFOCPENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FN6O2S/c1-26-11-9-15-31(42)37(26)46-40(49)36-23-28-20-22-47(35-19-6-5-14-29(35)39(28)51-36)41(50)34-18-10-17-32(45-34)30-24-44-48(25-27-12-3-2-4-13-27)38(30)33-16-7-8-21-43-33/h2-19,21,23-24H,20,22,25H2,1H3,(H,46,49).

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

6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 690.80 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(1-benzyl-5-pyridin-2-ylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).