1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol

C25H30FN3O — CID 59161972

IUPAC1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol
SMILESCCC(C)(C)Cc1cnc(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C2CC2)[nH]1
InChIInChI=1S/C25H30FN3O/c1-4-24(2,3)13-21-16-28-23(29-21)14-25(30,19-9-10-19)18-7-5-17(6-8-18)22-12-11-20(26)15-27-22/h5-8,11-12,15-16,19,30H,4,9-10,13-14H2,1-3H3,(H,28,29)
InChIKeyOABSXQHQXASNRM-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.43
Rot. Bonds8

About 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol

1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol (PubChem CID 59161972) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol
PubChem CID59161972
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol
SMILESCCC(C)(C)Cc1cnc(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C2CC2)[nH]1
InChIInChI=1S/C25H30FN3O/c1-4-24(2,3)13-21-16-28-23(29-21)14-25(30,19-9-10-19)18-7-5-17(6-8-18)22-12-11-20(26)15-27-22/h5-8,11-12,15-16,19,30H,4,9-10,13-14H2,1-3H3,(H,28,29)
InChIKeyOABSXQHQXASNRM-UHFFFAOYSA-N
XLogP5.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol?
The IUPAC name of 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol (CID 59161972) is 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol.
What is the SMILES notation for 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol?
The canonical SMILES for 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol is CCC(C)(C)Cc1cnc(CC(O)(c2ccc(-c3ccc(F)cn3)cc2)C2CC2)[nH]1.
What is the InChIKey of 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol?
The InChIKey is OABSXQHQXASNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-4-24(2,3)13-21-16-28-23(29-21)14-25(30,19-9-10-19)18-7-5-17(6-8-18)22-12-11-20(26)15-27-22/h5-8,11-12,15-16,19,30H,4,9-10,13-14H2,1-3H3,(H,28,29).
What are the key properties of 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol?
1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol has a molecular weight of 407.53 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanol is sourced from PubChem (CID 59161972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).