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

C26H26ClF3N6O — CID 137486622

About 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

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 (PubChem CID 137486622) has the molecular formula C26H26ClF3N6O and a molecular weight of 530.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137486622
• Molecular Formula: C26H26ClF3N6O
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.18
• IUPAC Name: 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
• SMILES: FC(F)(F)c1cccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@H]4CCOC4)C5)C3)C2)n1
• InChI: InChI=1S/C26H26ClF3N6O/c27-18-4-5-20-16(8-18)11-34(19-6-7-37-13-19)12-23-32-33-24(36(20)23)17-9-25(10-17)14-35(15-25)22-3-1-2-21(31-22)26(28,29)30/h1-5,8,17,19H,6-7,9-15H2/t19-/m0/s1
• InChIKey: YAIYKJDOCYRWBF-IBGZPJMESA-N
• XLogP: 4.82
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is FC(F)(F)c1cccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@H]4CCOC4)C5)C3)C2)n1.

What is the InChIKey of 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?

The InChIKey is YAIYKJDOCYRWBF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26ClF3N6O/c27-18-4-5-20-16(8-18)11-34(19-6-7-37-13-19)12-23-32-33-24(36(20)23)17-9-25(10-17)14-35(15-25)22-3-1-2-21(31-22)26(28,29)30/h1-5,8,17,19H,6-7,9-15H2/t19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 530.98 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137486622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).