2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol

C21H20FN5O3S2 — CID 118965700

IUPAC2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol
SMILESOCCSc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1SCCO
InChIInChI=1S/C21H20FN5O3S2/c22-15-4-2-1-3-14(15)13-27-18(16-5-8-30-26-16)11-17(25-27)20-23-12-19(31-9-6-28)21(24-20)32-10-7-29/h1-5,8,11-12,28-29H,6-7,9-10,13H2
InChIKeyCFHWJSDBNHJOPB-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.35
Rot. Bonds10

About 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol

2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol (PubChem CID 118965700) has the molecular formula C21H20FN5O3S2 and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol
PubChem CID118965700
Molecular FormulaC21H20FN5O3S2
Molecular Weight473.56 g/mol
Exact Mass473.10
IUPAC Name2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol
SMILESOCCSc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1SCCO
InChIInChI=1S/C21H20FN5O3S2/c22-15-4-2-1-3-14(15)13-27-18(16-5-8-30-26-16)11-17(25-27)20-23-12-19(31-9-6-28)21(24-20)32-10-7-29/h1-5,8,11-12,28-29H,6-7,9-10,13H2
InChIKeyCFHWJSDBNHJOPB-UHFFFAOYSA-N
XLogP3.35
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-2-propanol
CID 86269973
Olinciguat
CID 90445883
2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinamine
CID 68642339
5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68643387
3-[3-(5-Fluoro-4-methoxypyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 71622289
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267516
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267517
4-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine
CID 86267518
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267519
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 86267726
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-3-ol
CID 86267930
(2R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid
CID 90445777

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol?
The IUPAC name of 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol (CID 118965700) is 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol.
What is the SMILES notation for 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol?
The canonical SMILES for 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol is OCCSc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1SCCO.
What is the InChIKey of 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol?
The InChIKey is CFHWJSDBNHJOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S2/c22-15-4-2-1-3-14(15)13-27-18(16-5-8-30-26-16)11-17(25-27)20-23-12-19(31-9-6-28)21(24-20)32-10-7-29/h1-5,8,11-12,28-29H,6-7,9-10,13H2.
What are the key properties of 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol?
2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol has a molecular weight of 473.56 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol is sourced from PubChem (CID 118965700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).