3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol

C20H23FN4O2S — CID 24772976

IUPAC3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol
SMILESCC(C)Nc1cc(-c2nc(SCC(O)CO)[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C20H23FN4O2S/c1-12(2)23-17-9-14(7-8-22-17)19-18(13-3-5-15(21)6-4-13)24-20(25-19)28-11-16(27)10-26/h3-9,12,16,26-27H,10-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyTZUIGVDFKLFBTP-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.54
Rot. Bonds8

About 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol

3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol (PubChem CID 24772976) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol
PubChem CID24772976
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol
SMILESCC(C)Nc1cc(-c2nc(SCC(O)CO)[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C20H23FN4O2S/c1-12(2)23-17-9-14(7-8-22-17)19-18(13-3-5-15(21)6-4-13)24-20(25-19)28-11-16(27)10-26/h3-9,12,16,26-27H,10-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyTZUIGVDFKLFBTP-UHFFFAOYSA-N
XLogP3.54
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol (CID 24772976) is 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol is CC(C)Nc1cc(-c2nc(SCC(O)CO)[nH]c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol?
The InChIKey is TZUIGVDFKLFBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-12(2)23-17-9-14(7-8-22-17)19-18(13-3-5-15(21)6-4-13)24-20(25-19)28-11-16(27)10-26/h3-9,12,16,26-27H,10-11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol?
3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol has a molecular weight of 402.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 24772976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).