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

C31H27F4N9O — CID 139310126

IUPAC3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(c2ccnc(C(F)(F)F)c2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C31H27F4N9O/c1-17(2)43-16-38-41-29(43)23-4-3-5-27(39-23)40-30(45)21-12-24-19(10-22(21)32)13-42(20-8-9-36-26(11-20)31(33,34)35)14-25-28(18-6-7-18)37-15-44(24)25/h3-5,8-12,15-18H,6-7,13-14H2,1-2H3,(H,39,40,45)
InChIKeyRHMSRERWRLFRRG-UHFFFAOYSA-N
MW617.61 g/mol
LogP6.31
Rot. Bonds6

About 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (PubChem CID 139310126) has the molecular formula C31H27F4N9O and a molecular weight of 617.61 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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
PubChem CID139310126
Molecular FormulaC31H27F4N9O
Molecular Weight617.61 g/mol
Exact Mass617.23
IUPAC Name3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(c2ccnc(C(F)(F)F)c2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C31H27F4N9O/c1-17(2)43-16-38-41-29(43)23-4-3-5-27(39-23)40-30(45)21-12-24-19(10-22(21)32)13-42(20-8-9-36-26(11-20)31(33,34)35)14-25-28(18-6-7-18)37-15-44(24)25/h3-5,8-12,15-18H,6-7,13-14H2,1-2H3,(H,39,40,45)
InChIKeyRHMSRERWRLFRRG-UHFFFAOYSA-N
XLogP6.31
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (CID 139310126) is 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(c2ccnc(C(F)(F)F)c2)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-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The InChIKey is RHMSRERWRLFRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N9O/c1-17(2)43-16-38-41-29(43)23-4-3-5-27(39-23)40-30(45)21-12-24-19(10-22(21)32)13-42(20-8-9-36-26(11-20)31(33,34)35)14-25-28(18-6-7-18)37-15-44(24)25/h3-5,8-12,15-18H,6-7,13-14H2,1-2H3,(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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide has a molecular weight of 617.61 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-[2-(trifluoromethyl)-4-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 139310126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).