8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H22ClF3N8 — CID 167389423

IUPAC8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)F)C4)C3)ncn1
InChIInChI=1S/C22H22ClF3N8/c1-14-4-18(28-13-27-14)32-8-21(9-32)10-33(11-21)20-30-29-19-7-31(12-22(24,25)26)6-15-5-16(23)2-3-17(15)34(19)20/h2-5,13H,6-12H2,1H3
InChIKeyGAFXKSXHJXJLRC-UHFFFAOYSA-N
MW490.92 g/mol
LogP3.22
Rot. Bonds3

About 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389423) has the molecular formula C22H22ClF3N8 and a molecular weight of 490.92 g/mol. Its IUPAC name is 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID167389423
Molecular FormulaC22H22ClF3N8
Molecular Weight490.92 g/mol
Exact Mass490.16
IUPAC Name8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)F)C4)C3)ncn1
InChIInChI=1S/C22H22ClF3N8/c1-14-4-18(28-13-27-14)32-8-21(9-32)10-33(11-21)20-30-29-19-7-31(12-22(24,25)26)6-15-5-16(23)2-3-17(15)34(19)20/h2-5,13H,6-12H2,1H3
InChIKeyGAFXKSXHJXJLRC-UHFFFAOYSA-N
XLogP3.22
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389423) is 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)F)C4)C3)ncn1.
What is the InChIKey of 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is GAFXKSXHJXJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N8/c1-14-4-18(28-13-27-14)32-8-21(9-32)10-33(11-21)20-30-29-19-7-31(12-22(24,25)26)6-15-5-16(23)2-3-17(15)34(19)20/h2-5,13H,6-12H2,1H3.
What are the key properties of 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 490.92 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[6-(6-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).