2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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

C25H24ClF2N9O — CID 167389652

IUPAC2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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
SMILESN#Cc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)C2COC2)C4)C3)n1
InChIInChI=1S/C25H24ClF2N9O/c26-18-1-2-20-16(5-18)7-34(15-25(27,28)17-9-38-10-17)8-21-32-33-23(37(20)21)36-13-24(14-36)11-35(12-24)22-30-4-3-19(6-29)31-22/h1-5,17H,7-15H2
InChIKeyJXJWVFXUJYAASV-UHFFFAOYSA-N
MW539.98 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 167389652) has the molecular formula C25H24ClF2N9O and a molecular weight of 539.98 g/mol. Its IUPAC name is 2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 Name2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 CID167389652
Molecular FormulaC25H24ClF2N9O
Molecular Weight539.98 g/mol
Exact Mass539.18
IUPAC Name2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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
SMILESN#Cc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)C2COC2)C4)C3)n1
InChIInChI=1S/C25H24ClF2N9O/c26-18-1-2-20-16(5-18)7-34(15-25(27,28)17-9-38-10-17)8-21-32-33-23(37(20)21)36-13-24(14-36)11-35(12-24)22-30-4-3-19(6-29)31-22/h1-5,17H,7-15H2
InChIKeyJXJWVFXUJYAASV-UHFFFAOYSA-N
XLogP2.51
TPSA99.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.98
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 167389652) is 2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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(CC(F)(F)C2COC2)C4)C3)n1.
What is the InChIKey of 2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 JXJWVFXUJYAASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N9O/c26-18-1-2-20-16(5-18)7-34(15-25(27,28)17-9-38-10-17)8-21-32-33-23(37(20)21)36-13-24(14-36)11-35(12-24)22-30-4-3-19(6-29)31-22/h1-5,17H,7-15H2.
What are the key properties of 2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 539.98 g/mol, XLogP of 2.51, 5 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-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-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 167389652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).