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

C33H34F3N5O3 — CID 174304042

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

8-tert-butyl-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 174304042) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]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-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 174304042
• Molecular Formula: C33H34F3N5O3
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.26
• IUPAC Name: 8-tert-butyl-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: COc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1C
• InChI: InChI=1S/C33H34F3N5O3/c1-18-14-20(6-7-21(18)17-38-31(43)24-16-23(33(34,35)36)9-11-26(24)44-5)28-27(29(37)42)30-39-25-10-8-22(32(2,3)4)15-19(25)12-13-41(30)40-28/h6-11,14-16,39H,12-13,17H2,1-5H3,(H2,37,42)(H,38,43)
• InChIKey: WDUIARCUWSHETB-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]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-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 174304042) is 8-tert-butyl-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]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-[[[2-methoxy-5-(trifluoromethyl)benzoyl]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-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1ccc(C(F)(F)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-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The InChIKey is WDUIARCUWSHETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-18-14-20(6-7-21(18)17-38-31(43)24-16-23(33(34,35)36)9-11-26(24)44-5)28-27(29(37)42)30-39-25-10-8-22(32(2,3)4)15-19(25)12-13-41(30)40-28/h6-11,14-16,39H,12-13,17H2,1-5H3,(H2,37,42)(H,38,43).

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

8-tert-butyl-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 605.66 g/mol, XLogP of 6.51, 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-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 174304042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).