8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H25ClF4N6 — CID 137486516

About 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486516) has the molecular formula C25H25ClF4N6 and a molecular weight of 520.96 g/mol. Its IUPAC name is 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137486516
• Molecular Formula: C25H25ClF4N6
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.18
• IUPAC Name: 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: CC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCN(c4ncc(F)cc4F)CC3)C2)CC(F)(F)C1
• InChI: InChI=1S/C25H25ClF4N6/c1-24(13-25(29,30)14-24)35-11-16-8-17(26)2-3-20(16)36-21(12-35)32-33-22(36)15-4-6-34(7-5-15)23-19(28)9-18(27)10-31-23/h2-3,8-10,15H,4-7,11-14H2,1H3
• InChIKey: JTNDQVDGQMPAFQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486516) is 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCN(c4ncc(F)cc4F)CC3)C2)CC(F)(F)C1.

What is the InChIKey of 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is JTNDQVDGQMPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N6/c1-24(13-25(29,30)14-24)35-11-16-8-17(26)2-3-20(16)36-21(12-35)32-33-22(36)15-4-6-34(7-5-15)23-19(28)9-18(27)10-31-23/h2-3,8-10,15H,4-7,11-14H2,1H3.

What are the key properties of 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 520.96 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).