1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile

C24H28F2N8O — CID 169104400

IUPAC1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC(F)(F)C6)n5)C4)C2)C3)c1
InChIInChI=1S/C24H28F2N8O/c25-24(26)5-18(6-24)20-29-19(30-31-20)17-3-23(4-17)13-33(14-23)21(35)32-11-22(12-32)1-15(2-22)9-34-10-16(7-27)8-28-34/h8,10,15,17-18H,1-6,9,11-14H2,(H,29,30,31)
InChIKeyIZNQQRJMEDZUOC-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.10
Rot. Bonds4

About 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile

1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile (PubChem CID 169104400) has the molecular formula C24H28F2N8O and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile
PubChem CID169104400
Molecular FormulaC24H28F2N8O
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC(F)(F)C6)n5)C4)C2)C3)c1
InChIInChI=1S/C24H28F2N8O/c25-24(26)5-18(6-24)20-29-19(30-31-20)17-3-23(4-17)13-33(14-23)21(35)32-11-22(12-32)1-15(2-22)9-34-10-16(7-27)8-28-34/h8,10,15,17-18H,1-6,9,11-14H2,(H,29,30,31)
InChIKeyIZNQQRJMEDZUOC-UHFFFAOYSA-N
XLogP3.10
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile (CID 169104400) is 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile is N#Cc1cnn(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC(F)(F)C6)n5)C4)C2)C3)c1.
What is the InChIKey of 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile?
The InChIKey is IZNQQRJMEDZUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O/c25-24(26)5-18(6-24)20-29-19(30-31-20)17-3-23(4-17)13-33(14-23)21(35)32-11-22(12-32)1-15(2-22)9-34-10-16(7-27)8-28-34/h8,10,15,17-18H,1-6,9,11-14H2,(H,29,30,31).
What are the key properties of 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile?
1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile has a molecular weight of 482.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 169104400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).