1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide

C31H39FN6O2 — CID 135466593

About 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide

1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 135466593) has the molecular formula C31H39FN6O2 and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 135466593
• Molecular Formula: C31H39FN6O2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.31
• IUPAC Name: 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide
• SMILES: Cn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(CNC(=O)C3CCN(CCC(C)(C)C)CC3)cc1F)C2
• InChI: InChI=1S/C31H39FN6O2/c1-31(2,3)13-16-37-14-11-22(12-15-37)29(39)33-18-21-9-10-24(25(32)17-21)30(40)38-20-23-19-34-36(4)28(23)35-26-7-5-6-8-27(26)38/h5-10,17,19,22,35H,11-16,18,20H2,1-4H3,(H,33,39)
• InChIKey: RKDKNSWUPFYFDA-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide (CID 135466593) is 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide is Cn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(CNC(=O)C3CCN(CCC(C)(C)C)CC3)cc1F)C2.

What is the InChIKey of 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide?

The InChIKey is RKDKNSWUPFYFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O2/c1-31(2,3)13-16-37-14-11-22(12-15-37)29(39)33-18-21-9-10-24(25(32)17-21)30(40)38-20-23-19-34-36(4)28(23)35-26-7-5-6-8-27(26)38/h5-10,17,19,22,35H,11-16,18,20H2,1-4H3,(H,33,39).

What are the key properties of 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide?

1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbutyl)-N-[[3-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 135466593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).