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

C28H27ClF6N6O — CID 137486301

About 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

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 (PubChem CID 137486301) has the molecular formula C28H27ClF6N6O and a molecular weight of 613.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137486301
• Molecular Formula: C28H27ClF6N6O
• Molecular Weight: 613.01 g/mol
• Exact Mass: 612.18
• IUPAC Name: 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
• SMILES: COc1ccc(C(F)(F)F)nc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC(C(F)(F)F)C3)C4)C2)C1
• InChI: InChI=1S/C28H27ClF6N6O/c1-42-21-4-5-22(28(33,34)35)36-25(21)40-13-26(14-40)9-16(10-26)24-38-37-23-12-39(19-7-17(8-19)27(30,31)32)11-15-6-18(29)2-3-20(15)41(23)24/h2-6,16-17,19H,7-14H2,1H3
• InChIKey: MNFRDSYRXJUVOQ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.01
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C(F)(F)F)nc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC(C(F)(F)F)C3)C4)C2)C1.

What is the InChIKey of 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?

The InChIKey is MNFRDSYRXJUVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF6N6O/c1-42-21-4-5-22(28(33,34)35)36-25(21)40-13-26(14-40)9-16(10-26)24-38-37-23-12-39(19-7-17(8-19)27(30,31)32)11-15-6-18(29)2-3-20(15)41(23)24/h2-6,16-17,19H,7-14H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 613.01 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137486301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).