1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea

C25H27FN4O4S — CID 146388647

IUPAC1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea
SMILESCN1CCC(Oc2cc(-c3cc(F)cc(-c4ccccc4)c3NC(=O)NS(C)(=O)=O)ccn2)CC1
InChIInChI=1S/C25H27FN4O4S/c1-30-12-9-20(10-13-30)34-23-14-18(8-11-27-23)22-16-19(26)15-21(17-6-4-3-5-7-17)24(22)28-25(31)29-35(2,32)33/h3-8,11,14-16,20H,9-10,12-13H2,1-2H3,(H2,28,29,31)
InChIKeyGAJOKSNJIRROBA-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.11
Rot. Bonds6

About 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea

1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea (PubChem CID 146388647) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea
PubChem CID146388647
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea
SMILESCN1CCC(Oc2cc(-c3cc(F)cc(-c4ccccc4)c3NC(=O)NS(C)(=O)=O)ccn2)CC1
InChIInChI=1S/C25H27FN4O4S/c1-30-12-9-20(10-13-30)34-23-14-18(8-11-27-23)22-16-19(26)15-21(17-6-4-3-5-7-17)24(22)28-25(31)29-35(2,32)33/h3-8,11,14-16,20H,9-10,12-13H2,1-2H3,(H2,28,29,31)
InChIKeyGAJOKSNJIRROBA-UHFFFAOYSA-N
XLogP4.11
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea with MolForge

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Related Compounds

1-(benzenesulfonyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea;1-tert-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-tert-butylsulfonyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-cyclohexyloxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 165082872
1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 153403889
1-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388417
1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
CID 146380505
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea
CID 150340312
1-[5-[2-(2,2-dimethyloxan-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388592
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
CID 155627816
methyl N-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamate
CID 175358149
N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]quinoline-4-carboxamide
CID 167934524
N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine;dihydrochloride
CID 66688370
[1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid
CID 174146231
N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]cinnoline-4-carboxamide
CID 167774517

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea?
The IUPAC name of 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea (CID 146388647) is 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea?
The canonical SMILES for 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea is CN1CCC(Oc2cc(-c3cc(F)cc(-c4ccccc4)c3NC(=O)NS(C)(=O)=O)ccn2)CC1.
What is the InChIKey of 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea?
The InChIKey is GAJOKSNJIRROBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-30-12-9-20(10-13-30)34-23-14-18(8-11-27-23)22-16-19(26)15-21(17-6-4-3-5-7-17)24(22)28-25(31)29-35(2,32)33/h3-8,11,14-16,20H,9-10,12-13H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea?
1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea has a molecular weight of 498.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea is sourced from PubChem (CID 146388647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).