3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide

C32H28F4N8O — CID 139310136

IUPAC3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(c2ccc(C(F)(F)F)cc2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C32H28F4N8O/c1-18(2)43-17-38-41-30(43)25-4-3-5-28(39-25)40-31(45)23-13-26-20(12-24(23)33)14-42(22-10-8-21(9-11-22)32(34,35)36)15-27-29(19-6-7-19)37-16-44(26)27/h3-5,8-13,16-19H,6-7,14-15H2,1-2H3,(H,39,40,45)
InChIKeyIMBYFPZQKADHSU-UHFFFAOYSA-N
MW616.62 g/mol
LogP6.91
Rot. Bonds6

About 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide

3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (PubChem CID 139310136) has the molecular formula C32H28F4N8O and a molecular weight of 616.62 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
PubChem CID139310136
Molecular FormulaC32H28F4N8O
Molecular Weight616.62 g/mol
Exact Mass616.23
IUPAC Name3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(c2ccc(C(F)(F)F)cc2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C32H28F4N8O/c1-18(2)43-17-38-41-30(43)25-4-3-5-28(39-25)40-31(45)23-13-26-20(12-24(23)33)14-42(22-10-8-21(9-11-22)32(34,35)36)15-27-29(19-6-7-19)37-16-44(26)27/h3-5,8-13,16-19H,6-7,14-15H2,1-2H3,(H,39,40,45)
InChIKeyIMBYFPZQKADHSU-UHFFFAOYSA-N
XLogP6.91
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (CID 139310136) is 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(c2ccc(C(F)(F)F)cc2)Cc2c(C4CC4)ncn2-3)n1.
What is the InChIKey of 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The InChIKey is IMBYFPZQKADHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N8O/c1-18(2)43-17-38-41-30(43)25-4-3-5-28(39-25)40-31(45)23-13-26-20(12-24(23)33)14-42(22-10-8-21(9-11-22)32(34,35)36)15-27-29(19-6-7-19)37-16-44(26)27/h3-5,8-13,16-19H,6-7,14-15H2,1-2H3,(H,39,40,45).
What are the key properties of 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide has a molecular weight of 616.62 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 139310136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).