8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C26H26ClF5N6O — CID 137485257

IUPAC8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)C3COC3)C4)CC2)nc1C(F)F
InChIInChI=1S/C26H26ClF5N6O/c27-18-1-3-20-16(9-18)10-36(14-26(31,32)17-12-39-13-17)11-22-34-35-25(38(20)22)15-5-7-37(8-6-15)21-4-2-19(28)23(33-21)24(29)30/h1-4,9,15,17,24H,5-8,10-14H2
InChIKeyBJUVLRPTYZJXKR-UHFFFAOYSA-N
MW568.98 g/mol
LogP5.37
Rot. Bonds6

About 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485257) has the molecular formula C26H26ClF5N6O and a molecular weight of 568.98 g/mol. Its IUPAC name is 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485257
Molecular FormulaC26H26ClF5N6O
Molecular Weight568.98 g/mol
Exact Mass568.18
IUPAC Name8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)C3COC3)C4)CC2)nc1C(F)F
InChIInChI=1S/C26H26ClF5N6O/c27-18-1-3-20-16(9-18)10-36(14-26(31,32)17-12-39-13-17)11-22-34-35-25(38(20)22)15-5-7-37(8-6-15)21-4-2-19(28)23(33-21)24(29)30/h1-4,9,15,17,24H,5-8,10-14H2
InChIKeyBJUVLRPTYZJXKR-UHFFFAOYSA-N
XLogP5.37
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485781
8-chloro-1-[1-(4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485740
6-[6-[8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-fluoropyridine-2-carbonitrile
CID 137485759
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-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486020
8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 161123263
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
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
8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485544
(Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine
CID 142492915
2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile
CID 137485868
8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485882

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485257) is 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1ccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)C3COC3)C4)CC2)nc1C(F)F.
What is the InChIKey of 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is BJUVLRPTYZJXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF5N6O/c27-18-1-3-20-16(9-18)10-36(14-26(31,32)17-12-39-13-17)11-22-34-35-25(38(20)22)15-5-7-37(8-6-15)21-4-2-19(28)23(33-21)24(29)30/h1-4,9,15,17,24H,5-8,10-14H2.
What are the key properties of 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 568.98 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[1-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]piperidin-4-yl]-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).