[6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone

C24H25ClF4N6O2 — CID 167389961

About [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone

[6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 167389961) has the molecular formula C24H25ClF4N6O2 and a molecular weight of 540.95 g/mol. Its IUPAC name is [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

• Compound Name: [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone
• PubChem CID: 167389961
• Molecular Formula: C24H25ClF4N6O2
• Molecular Weight: 540.95 g/mol
• Exact Mass: 540.17
• IUPAC Name: [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone
• SMILES: O=C(N1CC2(C1)CN(c1nnc3n1-c1ccc(Cl)cc1CN(C1CC(O)(C(F)(F)F)C1)C3)C2)C1(F)CC1
• InChI: InChI=1S/C24H25ClF4N6O2/c25-15-1-2-17-14(5-15)8-32(16-6-23(37,7-16)24(27,28)29)9-18-30-31-20(35(17)18)34-12-21(13-34)10-33(11-21)19(36)22(26)3-4-22/h1-2,5,16,37H,3-4,6-13H2
• InChIKey: YDWGXWMPLAIBLU-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.95
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone?

The IUPAC name of [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone (CID 167389961) is [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone.

What is the SMILES notation for [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone?

The canonical SMILES for [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone is O=C(N1CC2(C1)CN(c1nnc3n1-c1ccc(Cl)cc1CN(C1CC(O)(C(F)(F)F)C1)C3)C2)C1(F)CC1.

What is the InChIKey of [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone?

The InChIKey is YDWGXWMPLAIBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N6O2/c25-15-1-2-17-14(5-15)8-32(16-6-23(37,7-16)24(27,28)29)9-18-30-31-20(35(17)18)34-12-21(13-34)10-33(11-21)19(36)22(26)3-4-22/h1-2,5,16,37H,3-4,6-13H2.

What are the key properties of [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone?

[6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 540.95 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 167389961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).