2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile

C25H24ClF3N10 — CID 167389772

About 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile

2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile (PubChem CID 167389772) has the molecular formula C25H24ClF3N10 and a molecular weight of 556.98 g/mol. Its IUPAC name is 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
• PubChem CID: 167389772
• Molecular Formula: C25H24ClF3N10
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.18
• IUPAC Name: 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
• SMILES: N#Cc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CN(CC(F)(F)F)C2)C4)C3)n1
• InChI: InChI=1S/C25H24ClF3N10/c26-17-1-2-20-16(5-17)7-36(19-8-35(9-19)15-25(27,28)29)10-21-33-34-23(39(20)21)38-13-24(14-38)11-37(12-24)22-31-4-3-18(6-30)32-22/h1-5,19H,7-15H2
• InChIKey: CZKXWNHGXDODSX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 93.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile (CID 167389772) is 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CN(CC(F)(F)F)C2)C4)C3)n1.

What is the InChIKey of 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile?

The InChIKey is CZKXWNHGXDODSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N10/c26-17-1-2-20-16(5-17)7-36(19-8-35(9-19)15-25(27,28)29)10-21-33-34-23(39(20)21)38-13-24(14-38)11-37(12-24)22-31-4-3-18(6-30)32-22/h1-5,19H,7-15H2.

What are the key properties of 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile?

2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile has a molecular weight of 556.98 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 167389772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).