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

C33H33FN4O2S — CID 130247956

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

N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247956) has the molecular formula C33H33FN4O2S and a molecular weight of 568.72 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130247956
• Molecular Formula: C33H33FN4O2S
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCC[C@@H]3C(C)C)n1)CC2
• InChI: InChI=1S/C33H33FN4O2S/c1-20(2)26-14-8-17-37(26)29-15-7-12-25(35-29)33(40)38-18-16-22-19-28(41-31(22)23-10-4-5-13-27(23)38)32(39)36-30-21(3)9-6-11-24(30)34/h4-7,9-13,15,19-20,26H,8,14,16-18H2,1-3H3,(H,36,39)/t26-/m1/s1
• InChIKey: NPGNJNOKMAFIGW-AREMUKBSSA-N
• XLogP: 7.34
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247956) is N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCC[C@@H]3C(C)C)n1)CC2.

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

The InChIKey is NPGNJNOKMAFIGW-AREMUKBSSA-N. The full InChI is InChI=1S/C33H33FN4O2S/c1-20(2)26-14-8-17-37(26)29-15-7-12-25(35-29)33(40)38-18-16-22-19-28(41-31(22)23-10-4-5-13-27(23)38)32(39)36-30-21(3)9-6-11-24(30)34/h4-7,9-13,15,19-20,26H,8,14,16-18H2,1-3H3,(H,36,39)/t26-/m1/s1.

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

N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-propan-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130247956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).