2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol

C21H25FN4O2S — CID 24905909

IUPAC2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol
SMILESCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)CO)c1
InChIInChI=1S/C21H25FN4O2S/c1-14(13-27)24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(29-3)26(20)10-11-28-2/h4-9,12,14,27H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyQTZXGNPKDGLIOA-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.91
Rot. Bonds9

About 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol

2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol (PubChem CID 24905909) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol
PubChem CID24905909
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol
SMILESCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)CO)c1
InChIInChI=1S/C21H25FN4O2S/c1-14(13-27)24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(29-3)26(20)10-11-28-2/h4-9,12,14,27H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyQTZXGNPKDGLIOA-UHFFFAOYSA-N
XLogP3.91
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol (CID 24905909) is 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol is COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)CO)c1.
What is the InChIKey of 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is QTZXGNPKDGLIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-14(13-27)24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(29-3)26(20)10-11-28-2/h4-9,12,14,27H,10-11,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol?
2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 416.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 24905909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).