methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate

C20H24FN5O3 — CID 66676994

IUPACmethyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCc2cccc(NC(=O)Nc3cccnc3)c2F)CC1
InChIInChI=1S/C20H24FN5O3/c1-29-20(28)26-12-10-25(11-13-26)9-7-15-4-2-6-17(18(15)21)24-19(27)23-16-5-3-8-22-14-16/h2-6,8,14H,7,9-13H2,1H3,(H2,23,24,27)
InChIKeyQDIKCBJPEABJDW-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.79
Rot. Bonds5

About methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate

methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 66676994) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID66676994
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Namemethyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCc2cccc(NC(=O)Nc3cccnc3)c2F)CC1
InChIInChI=1S/C20H24FN5O3/c1-29-20(28)26-12-10-25(11-13-26)9-7-15-4-2-6-17(18(15)21)24-19(27)23-16-5-3-8-22-14-16/h2-6,8,14H,7,9-13H2,1H3,(H2,23,24,27)
InChIKeyQDIKCBJPEABJDW-UHFFFAOYSA-N
XLogP2.79
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 90796328
[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
CID 174539782
methyl 4-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687
1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 66677011
1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea
CID 143489321
methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
CID 167708858
methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate
CID 150289237
4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid
CID 68542803
methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate
CID 68550678
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride
CID 167556579
methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 11639650

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate (CID 66676994) is methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCc2cccc(NC(=O)Nc3cccnc3)c2F)CC1.
What is the InChIKey of methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is QDIKCBJPEABJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-29-20(28)26-12-10-25(11-13-26)9-7-15-4-2-6-17(18(15)21)24-19(27)23-16-5-3-8-22-14-16/h2-6,8,14H,7,9-13H2,1H3,(H2,23,24,27).
What are the key properties of methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate?
methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66676994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).