2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol

C21H25FN4OS — CID 24805930

IUPAC2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol
SMILESCC(C)C(C)Nc1cc(-c2nc(SCCO)[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H25FN4OS/c1-13(2)14(3)24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(26-20)28-11-10-27/h4-9,12-14,27H,10-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyWWSBAAXRYHTMOX-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.82
Rot. Bonds8

About 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol

2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol (PubChem CID 24805930) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol
PubChem CID24805930
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol
SMILESCC(C)C(C)Nc1cc(-c2nc(SCCO)[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H25FN4OS/c1-13(2)14(3)24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(26-20)28-11-10-27/h4-9,12-14,27H,10-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyWWSBAAXRYHTMOX-UHFFFAOYSA-N
XLogP4.82
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol (CID 24805930) is 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol is CC(C)C(C)Nc1cc(-c2nc(SCCO)[nH]c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol?
The InChIKey is WWSBAAXRYHTMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-13(2)14(3)24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(26-20)28-11-10-27/h4-9,12-14,27H,10-11H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol?
2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol has a molecular weight of 400.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethanol is sourced from PubChem (CID 24805930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).