1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea

C20H25FN4O5S — CID 68984572

IUPAC1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea
SMILESCOCc1ccc(NC(=O)Nc2cc(F)cc(OC3CCCN(S(C)(=O)=O)C3)c2)cn1
InChIInChI=1S/C20H25FN4O5S/c1-29-13-16-6-5-15(11-22-16)23-20(26)24-17-8-14(21)9-19(10-17)30-18-4-3-7-25(12-18)31(2,27)28/h5-6,8-11,18H,3-4,7,12-13H2,1-2H3,(H2,23,24,26)
InChIKeyWPYCKTAAYGRHHA-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.81
Rot. Bonds7

About 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea

1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea (PubChem CID 68984572) has the molecular formula C20H25FN4O5S and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea
PubChem CID68984572
Molecular FormulaC20H25FN4O5S
Molecular Weight452.51 g/mol
Exact Mass452.15
IUPAC Name1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea
SMILESCOCc1ccc(NC(=O)Nc2cc(F)cc(OC3CCCN(S(C)(=O)=O)C3)c2)cn1
InChIInChI=1S/C20H25FN4O5S/c1-29-13-16-6-5-15(11-22-16)23-20(26)24-17-8-14(21)9-19(10-17)30-18-4-3-7-25(12-18)31(2,27)28/h5-6,8-11,18H,3-4,7,12-13H2,1-2H3,(H2,23,24,26)
InChIKeyWPYCKTAAYGRHHA-UHFFFAOYSA-N
XLogP2.81
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[3-(1-ethylsulfonylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66895195
1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 69328073
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10000211
1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66894133
methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
CID 24859079
1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 68764112
1-[3-[1-acetyl-5-(methoxymethyl)pyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68982755
1-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 68769136
1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea
CID 87565631
methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 68984772
N-[3-[(4-fluorophenyl)methoxy]phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 43061762
5-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-2-methoxybenzamide
CID 122267256

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea (CID 68984572) is 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea is COCc1ccc(NC(=O)Nc2cc(F)cc(OC3CCCN(S(C)(=O)=O)C3)c2)cn1.
What is the InChIKey of 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea?
The InChIKey is WPYCKTAAYGRHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5S/c1-29-13-16-6-5-15(11-22-16)23-20(26)24-17-8-14(21)9-19(10-17)30-18-4-3-7-25(12-18)31(2,27)28/h5-6,8-11,18H,3-4,7,12-13H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea?
1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea has a molecular weight of 452.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea is sourced from PubChem (CID 68984572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).