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

C24H31F2N7O — CID 169105624

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cc(C(F)F)n(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)n1
InChIInChI=1S/C24H31F2N7O/c1-14-4-18(19(25)26)33(30-14)9-15-5-23(6-15)10-31(11-23)22(34)32-12-24(13-32)7-17(8-24)21-27-20(28-29-21)16-2-3-16/h4,15-17,19H,2-3,5-13H2,1H3,(H,27,28,29)
InChIKeyNDUZHRMCCVROPN-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.84
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(difluoromethyl)-3-methylpyrazol-1-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-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105624) has the molecular formula C24H31F2N7O and a molecular weight of 471.56 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(difluoromethyl)-3-methylpyrazol-1-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-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169105624
Molecular FormulaC24H31F2N7O
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cc(C(F)F)n(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)n1
InChIInChI=1S/C24H31F2N7O/c1-14-4-18(19(25)26)33(30-14)9-15-5-23(6-15)10-31(11-23)22(34)32-12-24(13-32)7-17(8-24)21-27-20(28-29-21)16-2-3-16/h4,15-17,19H,2-3,5-13H2,1H3,(H,27,28,29)
InChIKeyNDUZHRMCCVROPN-UHFFFAOYSA-N
XLogP3.84
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(difluoromethyl)-3-methylpyrazol-1-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-[[5-(difluoromethyl)-3-methylpyrazol-1-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-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169105624) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(difluoromethyl)-3-methylpyrazol-1-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-[[5-(difluoromethyl)-3-methylpyrazol-1-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-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is Cc1cc(C(F)F)n(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)n1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is NDUZHRMCCVROPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7O/c1-14-4-18(19(25)26)33(30-14)9-15-5-23(6-15)10-31(11-23)22(34)32-12-24(13-32)7-17(8-24)21-27-20(28-29-21)16-2-3-16/h4,15-17,19H,2-3,5-13H2,1H3,(H,27,28,29).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(difluoromethyl)-3-methylpyrazol-1-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-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 471.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[[5-(difluoromethyl)-3-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169105624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).