methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate

C20H24FN5O3 — CID 90796328

IUPACmethyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Nc3cccnc3)c2F)C[C@H]1C
InChIInChI=1S/C20H24FN5O3/c1-14-12-25(9-10-26(14)20(28)29-2)13-15-5-3-7-17(18(15)21)24-19(27)23-16-6-4-8-22-11-16/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,23,24,27)/t14-/m1/s1
InChIKeyXWKJCDYBZAXBJD-CQSZACIVSA-N
MW401.44 g/mol
LogP3.14
Rot. Bonds4

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

methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90796328) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID90796328
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Namemethyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Nc3cccnc3)c2F)C[C@H]1C
InChIInChI=1S/C20H24FN5O3/c1-14-12-25(9-10-26(14)20(28)29-2)13-15-5-3-7-17(18(15)21)24-19(27)23-16-6-4-8-22-11-16/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,23,24,27)/t14-/m1/s1
InChIKeyXWKJCDYBZAXBJD-CQSZACIVSA-N
XLogP3.14
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 66676994
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
CID 174539782
1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea
CID 143489321
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 161395646
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
(2S)-2-ethoxycarbonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68548929
1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
CID 90742958
methyl 4-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68550856

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 90796328) is methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate is COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3cccnc3)c2F)C[C@H]1C.
What is the InChIKey of methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is XWKJCDYBZAXBJD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-14-12-25(9-10-26(14)20(28)29-2)13-15-5-3-7-17(18(15)21)24-19(27)23-16-6-4-8-22-11-16/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,23,24,27)/t14-/m1/s1.
What are the key properties of methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90796328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).