[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C25H31F2N5O — CID 166083944

IUPAC[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC(C)c1ncn(C2CC3(C2)CN(C(=O)N2CC4(CC(Cc5ccc(F)cc5F)C4)C2)C3)n1
InChIInChI=1S/C25H31F2N5O/c1-16(2)22-28-15-32(29-22)20-9-25(10-20)13-31(14-25)23(33)30-11-24(12-30)7-17(8-24)5-18-3-4-19(26)6-21(18)27/h3-4,6,15-17,20H,5,7-14H2,1-2H3
InChIKeyYMKIMPVAAOQPHE-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.39
Rot. Bonds4

About [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166083944) has the molecular formula C25H31F2N5O and a molecular weight of 455.55 g/mol. Its IUPAC name is [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166083944
Molecular FormulaC25H31F2N5O
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC(C)c1ncn(C2CC3(C2)CN(C(=O)N2CC4(CC(Cc5ccc(F)cc5F)C4)C2)C3)n1
InChIInChI=1S/C25H31F2N5O/c1-16(2)22-28-15-32(29-22)20-9-25(10-20)13-31(14-25)23(33)30-11-24(12-30)7-17(8-24)5-18-3-4-19(26)6-21(18)27/h3-4,6,15-17,20H,5,7-14H2,1-2H3
InChIKeyYMKIMPVAAOQPHE-UHFFFAOYSA-N
XLogP4.39
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166083944) is [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is CC(C)c1ncn(C2CC3(C2)CN(C(=O)N2CC4(CC(Cc5ccc(F)cc5F)C4)C2)C3)n1.
What is the InChIKey of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is YMKIMPVAAOQPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O/c1-16(2)22-28-15-32(29-22)20-9-25(10-20)13-31(14-25)23(33)30-11-24(12-30)7-17(8-24)5-18-3-4-19(26)6-21(18)27/h3-4,6,15-17,20H,5,7-14H2,1-2H3.
What are the key properties of [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 455.55 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166083944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).