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

C22H27FN4O2S — CID 24805931

IUPAC(2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol
SMILESCC(C)C(C)Nc1cc(-c2nc(SC[C@H](O)CO)[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H27FN4O2S/c1-13(2)14(3)25-19-10-16(8-9-24-19)21-20(15-4-6-17(23)7-5-15)26-22(27-21)30-12-18(29)11-28/h4-10,13-14,18,28-29H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t14?,18-/m1/s1
InChIKeyREHAUQAQYJALOK-XPKAQORNSA-N
MW430.55 g/mol
LogP4.18
Rot. Bonds9

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

(2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol (PubChem CID 24805931) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol
PubChem CID24805931
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name(2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol
SMILESCC(C)C(C)Nc1cc(-c2nc(SC[C@H](O)CO)[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H27FN4O2S/c1-13(2)14(3)25-19-10-16(8-9-24-19)21-20(15-4-6-17(23)7-5-15)26-22(27-21)30-12-18(29)11-28/h4-10,13-14,18,28-29H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t14?,18-/m1/s1
InChIKeyREHAUQAQYJALOK-XPKAQORNSA-N
XLogP4.18
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol (CID 24805931) is (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol is CC(C)C(C)Nc1cc(-c2nc(SC[C@H](O)CO)[nH]c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol?
The InChIKey is REHAUQAQYJALOK-XPKAQORNSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-13(2)14(3)25-19-10-16(8-9-24-19)21-20(15-4-6-17(23)7-5-15)26-22(27-21)30-12-18(29)11-28/h4-10,13-14,18,28-29H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t14?,18-/m1/s1.
What are the key properties of (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol?
(2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol has a molecular weight of 430.55 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[5-(4-fluorophenyl)-4-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 24805931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).