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

C35H30FN5O2S2 — CID 167045314

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

6-[6-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 167045314) has the molecular formula C35H30FN5O2S2 and a molecular weight of 635.79 g/mol. Its IUPAC name is 6-[6-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-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-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 167045314
• Molecular Formula: C35H30FN5O2S2
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.18
• IUPAC Name: 6-[6-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-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(-c3cn(SC4CC4)nc3C3CC3)n1)CC2
• InChI: InChI=1S/C35H30FN5O2S2/c1-20-6-4-8-26(36)31(20)38-34(42)30-18-22-16-17-40(29-11-3-2-7-24(29)33(22)44-30)35(43)28-10-5-9-27(37-28)25-19-41(45-23-14-15-23)39-32(25)21-12-13-21/h2-11,18-19,21,23H,12-17H2,1H3,(H,38,42)
• InChIKey: PPORHCYPAYTPTG-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-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-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-4-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 167045314) is 6-[6-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-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-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-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-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-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(-c3cn(SC4CC4)nc3C3CC3)n1)CC2.

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

The InChIKey is PPORHCYPAYTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O2S2/c1-20-6-4-8-26(36)31(20)38-34(42)30-18-22-16-17-40(29-11-3-2-7-24(29)33(22)44-30)35(43)28-10-5-9-27(37-28)25-19-41(45-23-14-15-23)39-32(25)21-12-13-21/h2-11,18-19,21,23H,12-17H2,1H3,(H,38,42).

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

6-[6-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-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 635.79 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(3-cyclopropyl-1-cyclopropylsulfanylpyrazol-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 167045314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).