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

C34H31FN6O2S — CID 130307479

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

6-[6-[1-(2-aminoethyl)-3-cyclopropylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130307479) has the molecular formula C34H31FN6O2S and a molecular weight of 606.73 g/mol. Its IUPAC name is 6-[6-[1-(2-aminoethyl)-3-cyclopropylpyrazol-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-(2-aminoethyl)-3-cyclopropylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130307479
• Molecular Formula: C34H31FN6O2S
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.22
• IUPAC Name: 6-[6-[1-(2-aminoethyl)-3-cyclopropylpyrazol-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(CCN)nc3C3CC3)n1)CC2
• InChI: InChI=1S/C34H31FN6O2S/c1-20-6-4-8-25(35)30(20)38-33(42)29-18-22-14-16-41(28-11-3-2-7-23(28)32(22)44-29)34(43)27-10-5-9-26(37-27)24-19-40(17-15-36)39-31(24)21-12-13-21/h2-11,18-19,21H,12-17,36H2,1H3,(H,38,42)
• InChIKey: HJCLXSSGASDDDN-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-(2-aminoethyl)-3-cyclopropylpyrazol-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-(2-aminoethyl)-3-cyclopropylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130307479) is 6-[6-[1-(2-aminoethyl)-3-cyclopropylpyrazol-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-(2-aminoethyl)-3-cyclopropylpyrazol-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-(2-aminoethyl)-3-cyclopropylpyrazol-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(CCN)nc3C3CC3)n1)CC2.

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

The InChIKey is HJCLXSSGASDDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O2S/c1-20-6-4-8-25(35)30(20)38-33(42)29-18-22-14-16-41(28-11-3-2-7-23(28)32(22)44-29)34(43)27-10-5-9-26(37-27)24-19-40(17-15-36)39-31(24)21-12-13-21/h2-11,18-19,21H,12-17,36H2,1H3,(H,38,42).

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

6-[6-[1-(2-aminoethyl)-3-cyclopropylpyrazol-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 606.73 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[1-(2-aminoethyl)-3-cyclopropylpyrazol-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 130307479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).