methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate

C21H26FN5O3 — CID 68550678

IUPACmethyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN([C@H](C)c2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C21H26FN5O3/c1-14-7-8-16(13-23-14)24-20(28)25-18-6-4-5-17(19(18)22)15(2)26-9-11-27(12-10-26)21(29)30-3/h4-8,13,15H,9-12H2,1-3H3,(H2,24,25,28)/t15-/m1/s1
InChIKeyHQDGJSPYHLZGFV-OAHLLOKOSA-N
MW415.47 g/mol
LogP3.62
Rot. Bonds4

About methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate

methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 68550678) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate
PubChem CID68550678
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Namemethyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN([C@H](C)c2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C21H26FN5O3/c1-14-7-8-16(13-23-14)24-20(28)25-18-6-4-5-17(19(18)22)15(2)26-9-11-27(12-10-26)21(29)30-3/h4-8,13,15H,9-12H2,1-3H3,(H2,24,25,28)/t15-/m1/s1
InChIKeyHQDGJSPYHLZGFV-OAHLLOKOSA-N
XLogP3.62
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate
CID 142687522
4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid
CID 68971267
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
ethyl (3S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 23725523
methyl 4-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687
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-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 66676994
(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
CID 66677136
methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764802
1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate (CID 68550678) is methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate is COC(=O)N1CCN([C@H](C)c2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1.
What is the InChIKey of methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is HQDGJSPYHLZGFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-14-7-8-16(13-23-14)24-20(28)25-18-6-4-5-17(19(18)22)15(2)26-9-11-27(12-10-26)21(29)30-3/h4-8,13,15H,9-12H2,1-3H3,(H2,24,25,28)/t15-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate?
methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68550678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).