8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C32H33F2N5O3 — CID 167265222

About 8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167265222) has the molecular formula C32H33F2N5O3 and a molecular weight of 573.64 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 167265222
• Molecular Formula: C32H33F2N5O3
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.26
• IUPAC Name: 8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: COc1cc(F)c(F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1C
• InChI: InChI=1S/C32H33F2N5O3/c1-17-12-19(6-7-20(17)16-36-31(41)22-14-23(33)24(34)15-26(22)42-5)28-27(29(35)40)30-37-25-9-8-21(32(2,3)4)13-18(25)10-11-39(30)38-28/h6-9,12-15,37H,10-11,16H2,1-5H3,(H2,35,40)(H,36,41)
• InChIKey: CDVQOCYSFXXJKN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167265222) is 8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-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-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The canonical SMILES for 8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1cc(F)c(F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1C.

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

The InChIKey is CDVQOCYSFXXJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O3/c1-17-12-19(6-7-20(17)16-36-31(41)22-14-23(33)24(34)15-26(22)42-5)28-27(29(35)40)30-37-25-9-8-21(32(2,3)4)13-18(25)10-11-39(30)38-28/h6-9,12-15,37H,10-11,16H2,1-5H3,(H2,35,40)(H,36,41).

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

8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 573.64 g/mol, XLogP of 5.77, 6 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-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167265222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).