8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C30H30ClFN6O2 — CID 174303573

About 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 174303573) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 174303573
• Molecular Formula: C30H30ClFN6O2
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.21
• IUPAC Name: 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: Cc1cc(Cl)cc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C(C)(C)C)cc3CC4)c(F)c2C)n1
• InChI: InChI=1S/C30H30ClFN6O2/c1-15-12-19(31)14-23(34-15)36-29(40)20-7-8-21(25(32)16(20)2)26-24(27(33)39)28-35-22-9-6-18(30(3,4)5)13-17(22)10-11-38(28)37-26/h6-9,12-14,35H,10-11H2,1-5H3,(H2,33,39)(H,34,36,40)
• InChIKey: CFAOYCHNXMUHHK-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The IUPAC name of 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 174303573) is 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

What is the SMILES notation for 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The canonical SMILES for 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1cc(Cl)cc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C(C)(C)C)cc3CC4)c(F)c2C)n1.

What is the InChIKey of 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The InChIKey is CFAOYCHNXMUHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-15-12-19(31)14-23(34-15)36-29(40)20-7-8-21(25(32)16(20)2)26-24(27(33)39)28-35-22-9-6-18(30(3,4)5)13-17(22)10-11-38(28)37-26/h6-9,12-14,35H,10-11H2,1-5H3,(H2,33,39)(H,34,36,40).

What are the key properties of 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 561.06 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-2-[4-[(4-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 174303573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).