2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile

C25H25ClFN7 — CID 137486921

About 2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile

2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile (PubChem CID 137486921) has the molecular formula C25H25ClFN7 and a molecular weight of 477.98 g/mol. Its IUPAC name is 2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-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-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
• PubChem CID: 137486921
• Molecular Formula: C25H25ClFN7
• Molecular Weight: 477.98 g/mol
• Exact Mass: 477.18
• IUPAC Name: 2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
• SMILES: Cc1nc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)C#N)C5)C3)C2)ccc1F
• InChI: InChI=1S/C25H25ClFN7/c1-15(10-28)32-11-17-7-19(26)3-5-21(17)34-23(12-32)30-31-24(34)18-8-25(9-18)13-33(14-25)22-6-4-20(27)16(2)29-22/h3-7,15,18H,8-9,11-14H2,1-2H3
• InChIKey: FHBHXWAZKVNNHI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.98
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-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-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-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile (CID 137486921) is 2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-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-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-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-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile is Cc1nc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)C#N)C5)C3)C2)ccc1F.

What is the InChIKey of 2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

The InChIKey is FHBHXWAZKVNNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7/c1-15(10-28)32-11-17-7-19(26)3-5-21(17)34-23(12-32)30-31-24(34)18-8-25(9-18)13-33(14-25)22-6-4-20(27)16(2)29-22/h3-7,15,18H,8-9,11-14H2,1-2H3.

What are the key properties of 2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

2-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile has a molecular weight of 477.98 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-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile is sourced from PubChem (CID 137486921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).