1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

C22H30FN5O3S — CID 66676155

IUPAC1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCC(N(C)Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C22H30FN5O3S/c1-4-32(30,31)28-11-9-19(10-12-28)27(3)15-17-6-8-20(23)21(13-17)26-22(29)25-18-7-5-16(2)24-14-18/h5-8,13-14,19H,4,9-12,15H2,1-3H3,(H2,25,26,29)
InChIKeyPFNLFGNPJAKSKJ-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.42
Rot. Bonds7

About 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 66676155) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID66676155
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCC(N(C)Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C22H30FN5O3S/c1-4-32(30,31)28-11-9-19(10-12-28)27(3)15-17-6-8-20(23)21(13-17)26-22(29)25-18-7-5-16(2)24-14-18/h5-8,13-14,19H,4,9-12,15H2,1-3H3,(H2,25,26,29)
InChIKeyPFNLFGNPJAKSKJ-UHFFFAOYSA-N
XLogP3.42
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

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Related Compounds

N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-N-methylpropanamide
CID 56839493
[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate
CID 87785503
1-[5-[[(3S,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676872
2-ethoxy-N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]acetamide
CID 56839287
1-[2-fluoro-5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676675
methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate
CID 90992173
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
CID 159817815
CID 159817815
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (CID 66676155) is 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is CCS(=O)(=O)N1CCC(N(C)Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is PFNLFGNPJAKSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-4-32(30,31)28-11-9-19(10-12-28)27(3)15-17-6-8-20(23)21(13-17)26-22(29)25-18-7-5-16(2)24-14-18/h5-8,13-14,19H,4,9-12,15H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 463.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 66676155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).