8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C26H28ClF3N6O — CID 137485478

About 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485478) has the molecular formula C26H28ClF3N6O and a molecular weight of 533.00 g/mol. Its IUPAC name is 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-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-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485478
• Molecular Formula: C26H28ClF3N6O
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.20
• IUPAC Name: 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(CC(F)(F)C2CC2)C3)CC1
• InChI: InChI=1S/C26H28ClF3N6O/c1-37-22-11-20(28)12-31-25(22)35-8-6-16(7-9-35)24-33-32-23-14-34(15-26(29,30)18-2-3-18)13-17-10-19(27)4-5-21(17)36(23)24/h4-5,10-12,16,18H,2-3,6-9,13-15H2,1H3
• InChIKey: FJWRIAHKFUNRAA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-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-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485478) is 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-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-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-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-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(CC(F)(F)C2CC2)C3)CC1.

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

The InChIKey is FJWRIAHKFUNRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O/c1-37-22-11-20(28)12-31-25(22)35-8-6-16(7-9-35)24-33-32-23-14-34(15-26(29,30)18-2-3-18)13-17-10-19(27)4-5-21(17)36(23)24/h4-5,10-12,16,18H,2-3,6-9,13-15H2,1H3.

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

8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 533.00 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).