2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-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

C26H25ClF3N7 — CID 142492891

About 2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-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-[3-(2,2,2-trifluoroethyl)-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 142492891) has the molecular formula C26H25ClF3N7 and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-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-[3-(2,2,2-trifluoroethyl)-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: 142492891
• Molecular Formula: C26H25ClF3N7
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-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: CC(C#N)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ncccc2CC(F)(F)F)C3)C1
• InChI: InChI=1S/C26H25ClF3N7/c1-16(11-31)35-12-18-7-20(27)4-5-21(18)37-22(13-35)33-34-24(37)19-8-25(9-19)14-36(15-25)23-17(3-2-6-32-23)10-26(28,29)30/h2-7,16,19H,8-10,12-15H2,1H3
• InChIKey: LJJAXHMWRFLFEF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-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-[3-(2,2,2-trifluoroethyl)-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 142492891) is 2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-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-[3-(2,2,2-trifluoroethyl)-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-[3-(2,2,2-trifluoroethyl)-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 CC(C#N)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ncccc2CC(F)(F)F)C3)C1.

What is the InChIKey of 2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-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 LJJAXHMWRFLFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7/c1-16(11-31)35-12-18-7-20(27)4-5-21(18)37-22(13-35)33-34-24(37)19-8-25(9-19)14-36(15-25)23-17(3-2-6-32-23)10-26(28,29)30/h2-7,16,19H,8-10,12-15H2,1H3.

What are the key properties of 2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-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-[3-(2,2,2-trifluoroethyl)-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 527.98 g/mol, XLogP of 5.03, 4 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-[3-(2,2,2-trifluoroethyl)-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 142492891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).