[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H30F3N7O2 — CID 169104480

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCOc1nc(C(F)(F)F)cnc1CC1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CC5)n4)C3)C1)C2
InChIInChI=1S/C25H30F3N7O2/c1-37-21-17(29-9-18(30-21)25(26,27)28)4-14-5-23(6-14)10-34(11-23)22(36)35-12-24(13-35)7-16(8-24)20-31-19(32-33-20)15-2-3-15/h9,14-16H,2-8,10-13H2,1H3,(H,31,32,33)
InChIKeyDSKDDGMJMCWZTJ-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.75
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104480) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104480
Molecular FormulaC25H30F3N7O2
Molecular Weight517.56 g/mol
Exact Mass517.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCOc1nc(C(F)(F)F)cnc1CC1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CC5)n4)C3)C1)C2
InChIInChI=1S/C25H30F3N7O2/c1-37-21-17(29-9-18(30-21)25(26,27)28)4-14-5-23(6-14)10-34(11-23)22(36)35-12-24(13-35)7-16(8-24)20-31-19(32-33-20)15-2-3-15/h9,14-16H,2-8,10-13H2,1H3,(H,31,32,33)
InChIKeyDSKDDGMJMCWZTJ-UHFFFAOYSA-N
XLogP3.75
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104480) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is COc1nc(C(F)(F)F)cnc1CC1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CC5)n4)C3)C1)C2.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is DSKDDGMJMCWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-37-21-17(29-9-18(30-21)25(26,27)28)4-14-5-23(6-14)10-34(11-23)22(36)35-12-24(13-35)7-16(8-24)20-31-19(32-33-20)15-2-3-15/h9,14-16H,2-8,10-13H2,1H3,(H,31,32,33).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 517.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methoxy-5-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).