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

C26H25ClF4N6O — CID 137486616

IUPAC8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@@H]4CCOC4)C5)C3)C2)nc1C(F)(F)F
InChIInChI=1S/C26H25ClF4N6O/c27-17-1-3-20-15(7-17)10-35(18-5-6-38-12-18)11-22-33-34-24(37(20)22)16-8-25(9-16)13-36(14-25)21-4-2-19(28)23(32-21)26(29,30)31/h1-4,7,16,18H,5-6,8-14H2/t18-/m1/s1
InChIKeyKDMUIKUHDGWYBE-GOSISDBHSA-N
MW548.97 g/mol
LogP4.96
Rot. Bonds3

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

8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486616) has the molecular formula C26H25ClF4N6O and a molecular weight of 548.97 g/mol. Its IUPAC name is 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137486616
Molecular FormulaC26H25ClF4N6O
Molecular Weight548.97 g/mol
Exact Mass548.17
IUPAC Name8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@@H]4CCOC4)C5)C3)C2)nc1C(F)(F)F
InChIInChI=1S/C26H25ClF4N6O/c27-17-1-3-20-15(7-17)10-35(18-5-6-38-12-18)11-22-33-34-24(37(20)22)16-8-25(9-16)13-36(14-25)21-4-2-19(28)23(32-21)26(29,30)31/h1-4,7,16,18H,5-6,8-14H2/t18-/m1/s1
InChIKeyKDMUIKUHDGWYBE-GOSISDBHSA-N
XLogP4.96
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.97
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-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-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486616) is 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@@H]4CCOC4)C5)C3)C2)nc1C(F)(F)F.
What is the InChIKey of 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is KDMUIKUHDGWYBE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25ClF4N6O/c27-17-1-3-20-15(7-17)10-35(18-5-6-38-12-18)11-22-33-34-24(37(20)22)16-8-25(9-16)13-36(14-25)21-4-2-19(28)23(32-21)26(29,30)31/h1-4,7,16,18H,5-6,8-14H2/t18-/m1/s1.
What are the key properties of 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 548.97 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).