[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone

C24H26F4N6OS — CID 166084252

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
SMILESO=C(N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)N1CC2(CN(Sc3ccc(F)c(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C24H26F4N6OS/c25-19-4-3-17(5-18(19)24(26,27)28)36-33-12-23(13-33)10-32(11-23)21(35)31-8-22(9-31)6-16(7-22)34-14-29-20(30-34)15-1-2-15/h3-5,14-16H,1-2,6-13H2
InChIKeyZSJCSMPPSVTHPB-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.40
Rot. Bonds4

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone (PubChem CID 166084252) has the molecular formula C24H26F4N6OS and a molecular weight of 522.57 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
PubChem CID166084252
Molecular FormulaC24H26F4N6OS
Molecular Weight522.57 g/mol
Exact Mass522.18
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
SMILESO=C(N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)N1CC2(CN(Sc3ccc(F)c(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C24H26F4N6OS/c25-19-4-3-17(5-18(19)24(26,27)28)36-33-12-23(13-33)10-32(11-23)21(35)31-8-22(9-31)6-16(7-22)34-14-29-20(30-34)15-1-2-15/h3-5,14-16H,1-2,6-13H2
InChIKeyZSJCSMPPSVTHPB-UHFFFAOYSA-N
XLogP4.40
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone (CID 166084252) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone is O=C(N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)N1CC2(CN(Sc3ccc(F)c(C(F)(F)F)c3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The InChIKey is ZSJCSMPPSVTHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6OS/c25-19-4-3-17(5-18(19)24(26,27)28)36-33-12-23(13-33)10-32(11-23)21(35)31-8-22(9-31)6-16(7-22)34-14-29-20(30-34)15-1-2-15/h3-5,14-16H,1-2,6-13H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone has a molecular weight of 522.57 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone is sourced from PubChem (CID 166084252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).