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

C24H30F2N7OP — CID 166084356

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3cnc(C(F)(F)P)cn3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C24H30F2N7OP/c25-24(26,35)19-9-27-17(8-28-19)3-15-4-22(5-15)10-31(11-22)21(34)32-12-23(13-32)6-18(7-23)33-14-29-20(30-33)16-1-2-16/h8-9,14-16,18H,1-7,10-13,35H2
InChIKeyDRRPYBOFMUIODC-UHFFFAOYSA-N
MW501.52 g/mol
LogP3.58
Rot. Bonds5

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084356) has the molecular formula C24H30F2N7OP and a molecular weight of 501.52 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084356
Molecular FormulaC24H30F2N7OP
Molecular Weight501.52 g/mol
Exact Mass501.22
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3cnc(C(F)(F)P)cn3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C24H30F2N7OP/c25-24(26,35)19-9-27-17(8-28-19)3-15-4-22(5-15)10-31(11-22)21(34)32-12-23(13-32)6-18(7-23)33-14-29-20(30-33)16-1-2-16/h8-9,14-16,18H,1-7,10-13,35H2
InChIKeyDRRPYBOFMUIODC-UHFFFAOYSA-N
XLogP3.58
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]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-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084356) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3cnc(C(F)(F)P)cn3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is DRRPYBOFMUIODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N7OP/c25-24(26,35)19-9-27-17(8-28-19)3-15-4-22(5-15)10-31(11-22)21(34)32-12-23(13-32)6-18(7-23)33-14-29-20(30-33)16-1-2-16/h8-9,14-16,18H,1-7,10-13,35H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 501.52 g/mol, XLogP of 3.58, 5 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]-[6-[[5-[difluoro(phosphanyl)methyl]pyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).