1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide

C32H41FN6O2 — CID 135414526

IUPAC1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)C2CCN(CCC(C)(C)C)CC2)cc1F
InChIInChI=1S/C32H41FN6O2/c1-21-6-9-28-27(16-21)36-29-24(19-35-37(29)5)20-39(28)31(41)25-8-7-22(17-26(25)33)18-34-30(40)23-10-13-38(14-11-23)15-12-32(2,3)4/h6-9,16-17,19,23,36H,10-15,18,20H2,1-5H3,(H,34,40)
InChIKeyOTBOBJBGFFPUER-UHFFFAOYSA-N
MW560.72 g/mol
LogP5.54
Rot. Bonds6

About 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide

1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide (PubChem CID 135414526) has the molecular formula C32H41FN6O2 and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide
PubChem CID135414526
Molecular FormulaC32H41FN6O2
Molecular Weight560.72 g/mol
Exact Mass560.33
IUPAC Name1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)C2CCN(CCC(C)(C)C)CC2)cc1F
InChIInChI=1S/C32H41FN6O2/c1-21-6-9-28-27(16-21)36-29-24(19-35-37(29)5)20-39(28)31(41)25-8-7-22(17-26(25)33)18-34-30(40)23-10-13-38(14-11-23)15-12-32(2,3)4/h6-9,16-17,19,23,36H,10-15,18,20H2,1-5H3,(H,34,40)
InChIKeyOTBOBJBGFFPUER-UHFFFAOYSA-N
XLogP5.54
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide (CID 135414526) is 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide is Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)C2CCN(CCC(C)(C)C)CC2)cc1F.
What is the InChIKey of 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide?
The InChIKey is OTBOBJBGFFPUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O2/c1-21-6-9-28-27(16-21)36-29-24(19-35-37(29)5)20-39(28)31(41)25-8-7-22(17-26(25)33)18-34-30(40)23-10-13-38(14-11-23)15-12-32(2,3)4/h6-9,16-17,19,23,36H,10-15,18,20H2,1-5H3,(H,34,40).
What are the key properties of 1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide?
1-(3,3-dimethylbutyl)-N-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 5.54, 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-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-fluorophenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 135414526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).