1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea

C24H23FN4O3S — CID 137499336

IUPAC1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C24H23FN4O3S/c1-16(2)21-13-19(25)14-22(18-8-10-27-20(12-18)15-26)23(21)28-24(30)29-33(31,32)11-9-17-6-4-3-5-7-17/h3-8,10,12-14,16H,9,11H2,1-2H3,(H2,28,29,30)
InChIKeyXBGPWXPNTNXXOW-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.58
Rot. Bonds7

About 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea

1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea (PubChem CID 137499336) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea.

Molecular Properties

Compound Name1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea
PubChem CID137499336
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C24H23FN4O3S/c1-16(2)21-13-19(25)14-22(18-8-10-27-20(12-18)15-26)23(21)28-24(30)29-33(31,32)11-9-17-6-4-3-5-7-17/h3-8,10,12-14,16H,9,11H2,1-2H3,(H2,28,29,30)
InChIKeyXBGPWXPNTNXXOW-UHFFFAOYSA-N
XLogP4.58
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide
CID 159393946
1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea
CID 159723764
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea
CID 150340312
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
CID 155627816
1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 155613830
[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide
CID 162215802
4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate
CID 160802231
1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea
CID 155313259
1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 159603152
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;1-[2-(2-ethyl-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3-[[4-fluoro-2-(oxan-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;1-[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 162230480
3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide
CID 162159458
4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate
CID 158687348

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea?
The IUPAC name of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea (CID 137499336) is 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea.
What is the SMILES notation for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea?
The canonical SMILES for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea?
The InChIKey is XBGPWXPNTNXXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-16(2)21-13-19(25)14-22(18-8-10-27-20(12-18)15-26)23(21)28-24(30)29-33(31,32)11-9-17-6-4-3-5-7-17/h3-8,10,12-14,16H,9,11H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea?
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea has a molecular weight of 466.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea is sourced from PubChem (CID 137499336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).