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

C31H30FN5O2S — CID 130248975

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

6-[6-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248975) has the molecular formula C31H30FN5O2S and a molecular weight of 555.68 g/mol. Its IUPAC name is 6-[6-[(2S,4S)-4-amino-2-methylpyrrolidin-1-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-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248975
• Molecular Formula: C31H30FN5O2S
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.21
• IUPAC Name: 6-[6-[(2S,4S)-4-amino-2-methylpyrrolidin-1-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(N3C[C@@H](N)C[C@@H]3C)n1)CC2
• InChI: InChI=1S/C31H30FN5O2S/c1-18-7-5-9-23(32)28(18)35-30(38)26-16-20-13-14-36(25-11-4-3-8-22(25)29(20)40-26)31(39)24-10-6-12-27(34-24)37-17-21(33)15-19(37)2/h3-12,16,19,21H,13-15,17,33H2,1-2H3,(H,35,38)/t19-,21-/m0/s1
• InChIKey: SQLIZOJXGPJKCZ-FPOVZHCZSA-N
• XLogP: 5.64
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2S,4S)-4-amino-2-methylpyrrolidin-1-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-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248975) is 6-[6-[(2S,4S)-4-amino-2-methylpyrrolidin-1-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-[(2S,4S)-4-amino-2-methylpyrrolidin-1-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-[(2S,4S)-4-amino-2-methylpyrrolidin-1-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(N3C[C@@H](N)C[C@@H]3C)n1)CC2.

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

The InChIKey is SQLIZOJXGPJKCZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C31H30FN5O2S/c1-18-7-5-9-23(32)28(18)35-30(38)26-16-20-13-14-36(25-11-4-3-8-22(25)29(20)40-26)31(39)24-10-6-12-27(34-24)37-17-21(33)15-19(37)2/h3-12,16,19,21H,13-15,17,33H2,1-2H3,(H,35,38)/t19-,21-/m0/s1.

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

6-[6-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).