5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide

C12H17F2N3O2 — CID 175765354

IUPAC5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide
SMILESCOc1nc(C)c(CCC2CC(F)(F)C2)n1C(N)=O
InChIInChI=1S/C12H17F2N3O2/c1-7-9(4-3-8-5-12(13,14)6-8)17(10(15)18)11(16-7)19-2/h8H,3-6H2,1-2H3,(H2,15,18)
InChIKeyPXSVPONSKSOKTC-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.10
Rot. Bonds4

About 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide

5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide (PubChem CID 175765354) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide.

Molecular Properties

Compound Name5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide
PubChem CID175765354
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide
SMILESCOc1nc(C)c(CCC2CC(F)(F)C2)n1C(N)=O
InChIInChI=1S/C12H17F2N3O2/c1-7-9(4-3-8-5-12(13,14)6-8)17(10(15)18)11(16-7)19-2/h8H,3-6H2,1-2H3,(H2,15,18)
InChIKeyPXSVPONSKSOKTC-UHFFFAOYSA-N
XLogP2.10
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide?
The IUPAC name of 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide (CID 175765354) is 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide.
What is the SMILES notation for 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide?
The canonical SMILES for 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide is COc1nc(C)c(CCC2CC(F)(F)C2)n1C(N)=O.
What is the InChIKey of 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide?
The InChIKey is PXSVPONSKSOKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-7-9(4-3-8-5-12(13,14)6-8)17(10(15)18)11(16-7)19-2/h8H,3-6H2,1-2H3,(H2,15,18).
What are the key properties of 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide?
5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide has a molecular weight of 273.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-difluorocyclobutyl)ethyl]-2-methoxy-4-methylimidazole-1-carboxamide is sourced from PubChem (CID 175765354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).