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

C30H29F3N6O2 — CID 167151728

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

8-tert-butyl-2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151728) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 8-tert-butyl-2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-tert-butyl-2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 167151728
• Molecular Formula: C30H29F3N6O2
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.23
• IUPAC Name: 8-tert-butyl-2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nn2c(c1C(N)=O)Nc1ccc(C(C)(C)C)cc1CC2
• InChI: InChI=1S/C30H29F3N6O2/c1-16-13-18(28(41)37-23-15-20(9-11-35-23)30(31,32)33)5-7-21(16)25-24(26(34)40)27-36-22-8-6-19(29(2,3)4)14-17(22)10-12-39(27)38-25/h5-9,11,13-15,36H,10,12H2,1-4H3,(H2,34,40)(H,35,37,41)
• InChIKey: AVNQYWATKBUKDM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-tert-butyl-2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151728) is 8-tert-butyl-2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

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

The canonical SMILES for 8-tert-butyl-2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nn2c(c1C(N)=O)Nc1ccc(C(C)(C)C)cc1CC2.

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

The InChIKey is AVNQYWATKBUKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-16-13-18(28(41)37-23-15-20(9-11-35-23)30(31,32)33)5-7-21(16)25-24(26(34)40)27-36-22-8-6-19(29(2,3)4)14-17(22)10-12-39(27)38-25/h5-9,11,13-15,36H,10,12H2,1-4H3,(H2,34,40)(H,35,37,41).

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

8-tert-butyl-2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 6.22, 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-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).