2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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

C26H23ClF3N9 — CID 167389666

IUPAC2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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(C25CC(C(F)(F)F)(C2)C5)C4)C3)n1
InChIInChI=1S/C26H23ClF3N9/c27-17-1-2-19-16(5-17)7-38(25-9-24(10-25,11-25)26(28,29)30)8-20-34-35-22(39(19)20)37-14-23(15-37)12-36(13-23)21-32-4-3-18(6-31)33-21/h1-5H,7-15H2
InChIKeyLRMFETDJMGDXNT-UHFFFAOYSA-N
MW553.98 g/mol
LogP3.71
Rot. Bonds3

About 2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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 167389666) has the molecular formula C26H23ClF3N9 and a molecular weight of 553.98 g/mol. Its IUPAC name is 2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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 CID167389666
Molecular FormulaC26H23ClF3N9
Molecular Weight553.98 g/mol
Exact Mass553.17
IUPAC Name2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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(C25CC(C(F)(F)F)(C2)C5)C4)C3)n1
InChIInChI=1S/C26H23ClF3N9/c27-17-1-2-19-16(5-17)7-38(25-9-24(10-25,11-25)26(28,29)30)8-20-34-35-22(39(19)20)37-14-23(15-37)12-36(13-23)21-32-4-3-18(6-31)33-21/h1-5H,7-15H2
InChIKeyLRMFETDJMGDXNT-UHFFFAOYSA-N
XLogP3.71
TPSA90.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.98
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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 167389666) is 2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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(C25CC(C(F)(F)F)(C2)C5)C4)C3)n1.
What is the InChIKey of 2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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 LRMFETDJMGDXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N9/c27-17-1-2-19-16(5-17)7-38(25-9-24(10-25,11-25)26(28,29)30)8-20-34-35-22(39(19)20)37-14-23(15-37)12-36(13-23)21-32-4-3-18(6-31)33-21/h1-5H,7-15H2.
What are the key properties of 2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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 553.98 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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 167389666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).