2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile

C24H24ClFN8 — CID 167389665

IUPAC2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
SMILESCc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C(C)C#N)C4)C3)ccc1F
InChIInChI=1S/C24H24ClFN8/c1-15(8-27)31-9-17-7-18(25)3-5-20(17)34-22(10-31)29-30-23(34)33-13-24(14-33)11-32(12-24)21-6-4-19(26)16(2)28-21/h3-7,15H,9-14H2,1-2H3
InChIKeyNYQKBKBUNFZFPN-UHFFFAOYSA-N
MW478.96 g/mol
LogP3.32
Rot. Bonds3

About 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile

2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile (PubChem CID 167389665) has the molecular formula C24H24ClFN8 and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile.

Molecular Properties

Compound Name2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
PubChem CID167389665
Molecular FormulaC24H24ClFN8
Molecular Weight478.96 g/mol
Exact Mass478.18
IUPAC Name2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
SMILESCc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C(C)C#N)C4)C3)ccc1F
InChIInChI=1S/C24H24ClFN8/c1-15(8-27)31-9-17-7-18(25)3-5-20(17)34-22(10-31)29-30-23(34)33-13-24(14-33)11-32(12-24)21-6-4-19(26)16(2)28-21/h3-7,15H,9-14H2,1-2H3
InChIKeyNYQKBKBUNFZFPN-UHFFFAOYSA-N
XLogP3.32
TPSA77.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile with MolForge

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Related Compounds

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
2-[8-chloro-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 167389776
8-chloro-5-cyclopropyl-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389663
2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 137486917
6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile
CID 167389530
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
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
6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-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]-2-methylpyridine-3-carbonitrile
CID 167389463
6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile
CID 137486980
8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-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 167389624
8-chloro-5-methyl-1-[6-(6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389814
1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one
CID 167390000

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?
The IUPAC name of 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile (CID 167389665) is 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile.
What is the SMILES notation for 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?
The canonical SMILES for 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile is Cc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C(C)C#N)C4)C3)ccc1F.
What is the InChIKey of 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?
The InChIKey is NYQKBKBUNFZFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN8/c1-15(8-27)31-9-17-7-18(25)3-5-20(17)34-22(10-31)29-30-23(34)33-13-24(14-33)11-32(12-24)21-6-4-19(26)16(2)28-21/h3-7,15H,9-14H2,1-2H3.
What are the key properties of 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?
2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile has a molecular weight of 478.96 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile is sourced from PubChem (CID 167389665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).