8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C29H26F3N5O2 — CID 174299414

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

8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 174299414) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 174299414
• Molecular Formula: C29H26F3N5O2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: 8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: CC(C)c1ccc2c(c1)CCn1nc(-c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c(C(N)=O)c1N2
• InChI: InChI=1S/C29H26F3N5O2/c1-16(2)19-10-11-23-20(14-19)12-13-37-27(35-23)24(26(33)38)25(36-37)17-6-8-18(9-7-17)28(39)34-22-5-3-4-21(15-22)29(30,31)32/h3-11,14-16,35H,12-13H2,1-2H3,(H2,33,38)(H,34,39)
• InChIKey: SGONDEJWLUUWTQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 102.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 174299414) is 8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

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

The canonical SMILES for 8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CC(C)c1ccc2c(c1)CCn1nc(-c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c(C(N)=O)c1N2.

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

The InChIKey is SGONDEJWLUUWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-16(2)19-10-11-23-20(14-19)12-13-37-27(35-23)24(26(33)38)25(36-37)17-6-8-18(9-7-17)28(39)34-22-5-3-4-21(15-22)29(30,31)32/h3-11,14-16,35H,12-13H2,1-2H3,(H2,33,38)(H,34,39).

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

8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 6.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-propan-2-yl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 174299414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).