1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea

C20H25FN4O4S — CID 66894133

IUPAC1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCCS(=O)(=O)N1CCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C20H25FN4O4S/c1-3-8-30(27,28)25-7-6-18(13-25)29-19-10-15(21)9-17(11-19)24-20(26)23-16-5-4-14(2)22-12-16/h4-5,9-12,18H,3,6-8,13H2,1-2H3,(H2,23,24,26)
InChIKeyZKGGRVSQSSDZJV-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.37
Rot. Bonds7

About 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 66894133) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID66894133
Molecular FormulaC20H25FN4O4S
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCCS(=O)(=O)N1CCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C20H25FN4O4S/c1-3-8-30(27,28)25-7-6-18(13-25)29-19-10-15(21)9-17(11-19)24-20(26)23-16-5-4-14(2)22-12-16/h4-5,9-12,18H,3,6-8,13H2,1-2H3,(H2,23,24,26)
InChIKeyZKGGRVSQSSDZJV-UHFFFAOYSA-N
XLogP3.37
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea
CID 68984572
1-[3-[1-acetyl-5-(methoxymethyl)pyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68982755
1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 68764112
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
1-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 68769136
methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
CID 24859079
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane
CID 158358481

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea (CID 66894133) is 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea is CCCS(=O)(=O)N1CCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)C1.
What is the InChIKey of 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is ZKGGRVSQSSDZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c1-3-8-30(27,28)25-7-6-18(13-25)29-19-10-15(21)9-17(11-19)24-20(26)23-16-5-4-14(2)22-12-16/h4-5,9-12,18H,3,6-8,13H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 436.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 66894133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).