1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea

C14H22F2N4O2S — CID 99848479

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea
SMILESCC[S@](=O)[C@@H]1CCC[C@@H](NC(=O)Nc2ccn(CC(F)F)n2)C1
InChIInChI=1S/C14H22F2N4O2S/c1-2-23(22)11-5-3-4-10(8-11)17-14(21)18-13-6-7-20(19-13)9-12(15)16/h6-7,10-12H,2-5,8-9H2,1H3,(H2,17,18,19,21)/t10-,11-,23+/m1/s1
InChIKeyUSOLSTYBERENAU-HFXCSBFXSA-N
MW348.42 g/mol
LogP2.35
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea (PubChem CID 99848479) has the molecular formula C14H22F2N4O2S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea
PubChem CID99848479
Molecular FormulaC14H22F2N4O2S
Molecular Weight348.42 g/mol
Exact Mass348.14
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea
SMILESCC[S@](=O)[C@@H]1CCC[C@@H](NC(=O)Nc2ccn(CC(F)F)n2)C1
InChIInChI=1S/C14H22F2N4O2S/c1-2-23(22)11-5-3-4-10(8-11)17-14(21)18-13-6-7-20(19-13)9-12(15)16/h6-7,10-12H,2-5,8-9H2,1H3,(H2,17,18,19,21)/t10-,11-,23+/m1/s1
InChIKeyUSOLSTYBERENAU-HFXCSBFXSA-N
XLogP2.35
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea (CID 99848479) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea is CC[S@](=O)[C@@H]1CCC[C@@H](NC(=O)Nc2ccn(CC(F)F)n2)C1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea?
The InChIKey is USOLSTYBERENAU-HFXCSBFXSA-N. The full InChI is InChI=1S/C14H22F2N4O2S/c1-2-23(22)11-5-3-4-10(8-11)17-14(21)18-13-6-7-20(19-13)9-12(15)16/h6-7,10-12H,2-5,8-9H2,1H3,(H2,17,18,19,21)/t10-,11-,23+/m1/s1.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea has a molecular weight of 348.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]urea is sourced from PubChem (CID 99848479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).