5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine

C24H22F4N8 — CID 177157108

IUPAC5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(-c2ccc(N3CC4(CC(C(F)F)C4)C3)nc2)nc1Nc1ccc(-c2cc(F)[nH]n2)c(F)c1
InChIInChI=1S/C24H22F4N8/c1-35-23(30-15-3-4-16(17(25)6-15)18-7-19(26)33-32-18)31-22(34-35)13-2-5-20(29-10-13)36-11-24(12-36)8-14(9-24)21(27)28/h2-7,10,14,21H,8-9,11-12H2,1H3,(H,32,33)(H,30,31,34)
InChIKeyXJSKLSWTAZCCLM-UHFFFAOYSA-N
MW498.49 g/mol
LogP4.77
Rot. Bonds6

About 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine

5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 177157108) has the molecular formula C24H22F4N8 and a molecular weight of 498.49 g/mol. Its IUPAC name is 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID177157108
Molecular FormulaC24H22F4N8
Molecular Weight498.49 g/mol
Exact Mass498.19
IUPAC Name5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(-c2ccc(N3CC4(CC(C(F)F)C4)C3)nc2)nc1Nc1ccc(-c2cc(F)[nH]n2)c(F)c1
InChIInChI=1S/C24H22F4N8/c1-35-23(30-15-3-4-16(17(25)6-15)18-7-19(26)33-32-18)31-22(34-35)13-2-5-20(29-10-13)36-11-24(12-36)8-14(9-24)21(27)28/h2-7,10,14,21H,8-9,11-12H2,1H3,(H,32,33)(H,30,31,34)
InChIKeyXJSKLSWTAZCCLM-UHFFFAOYSA-N
XLogP4.77
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (CID 177157108) is 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is Cn1nc(-c2ccc(N3CC4(CC(C(F)F)C4)C3)nc2)nc1Nc1ccc(-c2cc(F)[nH]n2)c(F)c1.
What is the InChIKey of 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is XJSKLSWTAZCCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8/c1-35-23(30-15-3-4-16(17(25)6-15)18-7-19(26)33-32-18)31-22(34-35)13-2-5-20(29-10-13)36-11-24(12-36)8-14(9-24)21(27)28/h2-7,10,14,21H,8-9,11-12H2,1H3,(H,32,33)(H,30,31,34).
What are the key properties of 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 498.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 177157108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).