2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile

C24H25ClFN7 — CID 137486917

About 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile

2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile (PubChem CID 137486917) has the molecular formula C24H25ClFN7 and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
• PubChem CID: 137486917
• Molecular Formula: C24H25ClFN7
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.18
• IUPAC Name: 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
• SMILES: Cc1nc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(C)C#N)C4)CC2)ccc1F
• InChI: InChI=1S/C24H25ClFN7/c1-15(12-27)32-13-18-11-19(25)3-5-21(18)33-23(14-32)29-30-24(33)17-7-9-31(10-8-17)22-6-4-20(26)16(2)28-22/h3-6,11,15,17H,7-10,13-14H2,1-2H3
• InChIKey: LXADUHBYOZNCOT-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

The IUPAC name of 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile (CID 137486917) is 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile.

What is the SMILES notation for 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

The canonical SMILES for 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile is Cc1nc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(C)C#N)C4)CC2)ccc1F.

What is the InChIKey of 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

The InChIKey is LXADUHBYOZNCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7/c1-15(12-27)32-13-18-11-19(25)3-5-21(18)33-23(14-32)29-30-24(33)17-7-9-31(10-8-17)22-6-4-20(26)16(2)28-22/h3-6,11,15,17H,7-10,13-14H2,1-2H3.

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

2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile has a molecular weight of 465.96 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile is sourced from PubChem (CID 137486917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).