1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea

C22H23FN4O3 — CID 87565631

IUPAC1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea
SMILESC#Cc1ccc(NC(=O)NCc2cc(F)cc(O[C@@H]3CCCN(C(C)=O)C3)c2)cn1
InChIInChI=1S/C22H23FN4O3/c1-3-18-6-7-19(13-24-18)26-22(29)25-12-16-9-17(23)11-21(10-16)30-20-5-4-8-27(14-20)15(2)28/h1,6-7,9-11,13,20H,4-5,8,12,14H2,2H3,(H2,25,26,29)/t20-/m1/s1
InChIKeyXWRHFKDXKBUCJS-HXUWFJFHSA-N
MW410.45 g/mol
LogP2.91
Rot. Bonds5

About 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea

1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea (PubChem CID 87565631) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea
PubChem CID87565631
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea
SMILESC#Cc1ccc(NC(=O)NCc2cc(F)cc(O[C@@H]3CCCN(C(C)=O)C3)c2)cn1
InChIInChI=1S/C22H23FN4O3/c1-3-18-6-7-19(13-24-18)26-22(29)25-12-16-9-17(23)11-21(10-16)30-20-5-4-8-27(14-20)15(2)28/h1,6-7,9-11,13,20H,4-5,8,12,14H2,2H3,(H2,25,26,29)/t20-/m1/s1
InChIKeyXWRHFKDXKBUCJS-HXUWFJFHSA-N
XLogP2.91
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 68764112
methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
CID 24859079
1-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 68769136
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10000211
1-[3-(1-ethylsulfonylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66895195
1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea
CID 68984572
1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 69328073
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
3-(5-fluoropyrimidin-2-yl)oxy-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 122258593
3-(4,6-dimethylpyrimidin-2-yl)oxy-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 122258095
1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66894133
1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone
CID 170435557

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea?
The IUPAC name of 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea (CID 87565631) is 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea?
The canonical SMILES for 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea is C#Cc1ccc(NC(=O)NCc2cc(F)cc(O[C@@H]3CCCN(C(C)=O)C3)c2)cn1.
What is the InChIKey of 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea?
The InChIKey is XWRHFKDXKBUCJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-3-18-6-7-19(13-24-18)26-22(29)25-12-16-9-17(23)11-21(10-16)30-20-5-4-8-27(14-20)15(2)28/h1,6-7,9-11,13,20H,4-5,8,12,14H2,2H3,(H2,25,26,29)/t20-/m1/s1.
What are the key properties of 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea?
1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea has a molecular weight of 410.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea is sourced from PubChem (CID 87565631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).