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

C30H29FN10O2 — CID 139309890

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

3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (PubChem CID 139309890) has the molecular formula C30H29FN10O2 and a molecular weight of 580.63 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 139309890
• Molecular Formula: C30H29FN10O2
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.25
• IUPAC Name: 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(=O)c2ccn(C)n2)Cc2c(C4CC4)ncn2-3)n1
• InChI: InChI=1S/C30H29FN10O2/c1-17(2)40-16-33-36-28(40)22-5-4-6-26(34-22)35-29(42)20-12-24-19(11-21(20)31)13-39(30(43)23-9-10-38(3)37-23)14-25-27(18-7-8-18)32-15-41(24)25/h4-6,9-12,15-18H,7-8,13-14H2,1-3H3,(H,34,35,42)
• InChIKey: OESOXOLYUMZNPN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 128.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?

The IUPAC name of 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (CID 139309890) is 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.

What is the SMILES notation for 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(=O)c2ccn(C)n2)Cc2c(C4CC4)ncn2-3)n1.

What is the InChIKey of 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?

The InChIKey is OESOXOLYUMZNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN10O2/c1-17(2)40-16-33-36-28(40)22-5-4-6-26(34-22)35-29(42)20-12-24-19(11-21(20)31)13-39(30(43)23-9-10-38(3)37-23)14-25-27(18-7-8-18)32-15-41(24)25/h4-6,9-12,15-18H,7-8,13-14H2,1-3H3,(H,34,35,42).

What are the key properties of 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?

3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide has a molecular weight of 580.63 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-8-fluoro-5-(1-methylpyrazole-3-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 139309890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).