1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

C21H28FN5O3S — CID 56838627

IUPAC1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(CN3CCC(N(C)S(C)(=O)=O)CC3)c2)cn1
InChIInChI=1S/C21H28FN5O3S/c1-15-4-5-18(13-23-15)24-21(28)25-19-11-16(10-17(22)12-19)14-27-8-6-20(7-9-27)26(2)31(3,29)30/h4-5,10-13,20H,6-9,14H2,1-3H3,(H2,24,25,28)
InChIKeyZIGRQDXEMYOCFO-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.03
Rot. Bonds6

About 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 56838627) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID56838627
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(CN3CCC(N(C)S(C)(=O)=O)CC3)c2)cn1
InChIInChI=1S/C21H28FN5O3S/c1-15-4-5-18(13-23-15)24-21(28)25-19-11-16(10-17(22)12-19)14-27-8-6-20(7-9-27)26(2)31(3,29)30/h4-5,10-13,20H,6-9,14H2,1-3H3,(H2,24,25,28)
InChIKeyZIGRQDXEMYOCFO-UHFFFAOYSA-N
XLogP3.03
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

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Related Compounds

1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11667339
1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 142687518
1-[[3-[4-[dimethylsulfamoyl(methyl)amino]piperidin-1-yl]-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 23659498
N-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-6-methylpyridin-3-amine
CID 156534475
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
methyl N-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N-methylcarbamate
CID 11709959
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
1-[4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]methyl]piperazin-1-yl]ethanone
CID 156534539
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156
bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride
CID 160899656
1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 69328073

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 56838627) is 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCC(N(C)S(C)(=O)=O)CC3)c2)cn1.
What is the InChIKey of 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is ZIGRQDXEMYOCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-15-4-5-18(13-23-15)24-21(28)25-19-11-16(10-17(22)12-19)14-27-8-6-20(7-9-27)26(2)31(3,29)30/h4-5,10-13,20H,6-9,14H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 449.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 56838627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).