8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H23ClF6N6 — CID 137486169

IUPAC8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cccc(C(F)(F)F)n2)C3)C1)C(F)(F)F
InChIInChI=1S/C25H23ClF6N6/c1-14(24(27,28)29)36-10-15-7-17(26)5-6-18(15)38-21(11-36)34-35-22(38)16-8-23(9-16)12-37(13-23)20-4-2-3-19(33-20)25(30,31)32/h2-7,14,16H,8-13H2,1H3
InChIKeyAMNRUEQSKHDQPK-UHFFFAOYSA-N
MW556.94 g/mol
LogP5.98
Rot. Bonds3

About 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486169) has the molecular formula C25H23ClF6N6 and a molecular weight of 556.94 g/mol. Its IUPAC name is 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137486169
Molecular FormulaC25H23ClF6N6
Molecular Weight556.94 g/mol
Exact Mass556.16
IUPAC Name8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cccc(C(F)(F)F)n2)C3)C1)C(F)(F)F
InChIInChI=1S/C25H23ClF6N6/c1-14(24(27,28)29)36-10-15-7-17(26)5-6-18(15)38-21(11-36)34-35-22(38)16-8-23(9-16)12-37(13-23)20-4-2-3-19(33-20)25(30,31)32/h2-7,14,16H,8-13H2,1H3
InChIKeyAMNRUEQSKHDQPK-UHFFFAOYSA-N
XLogP5.98
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

8-chloro-5-[(3S)-oxolan-3-yl]-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486622
8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486188
2-[8-chloro-1-[2-(5-fluoro-6-methyl-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 137486921
8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486039
6-[6-[8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyridine-2-carbonitrile
CID 137486400
8-chloro-5-cyclopropyl-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485674
2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 137486929
8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485482
1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485103
3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
CID 137486428
8-chloro-1-[2-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486301
8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389515

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486169) is 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cccc(C(F)(F)F)n2)C3)C1)C(F)(F)F.
What is the InChIKey of 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is AMNRUEQSKHDQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N6/c1-14(24(27,28)29)36-10-15-7-17(26)5-6-18(15)38-21(11-36)34-35-22(38)16-8-23(9-16)12-37(13-23)20-4-2-3-19(33-20)25(30,31)32/h2-7,14,16H,8-13H2,1H3.
What are the key properties of 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 556.94 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).