methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate

C21H25F2N5O3 — CID 68764802

IUPACmethyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C21H25F2N5O3/c1-14-3-5-16(11-24-14)26-20(29)25-12-17-18(22)6-4-15(19(17)23)13-27-7-9-28(10-8-27)21(30)31-2/h3-6,11H,7-10,12-13H2,1-2H3,(H2,25,26,29)
InChIKeyJGVRDUWMNYMDHO-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.87
Rot. Bonds5

About methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 68764802) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID68764802
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Namemethyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C21H25F2N5O3/c1-14-3-5-16(11-24-14)26-20(29)25-12-17-18(22)6-4-15(19(17)23)13-27-7-9-28(10-8-27)21(30)31-2/h3-6,11H,7-10,12-13H2,1-2H3,(H2,25,26,29)
InChIKeyJGVRDUWMNYMDHO-UHFFFAOYSA-N
XLogP2.87
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 58919238
methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764992
CID 89490430
CID 89490430
1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 160795142
4-[[2,5-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551238
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
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-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
tert-butyl 4-[[8-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 23653888
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 68764802) is methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3ccc(C)nc3)c2F)CC1.
What is the InChIKey of methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is JGVRDUWMNYMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-14-3-5-16(11-24-14)26-20(29)25-12-17-18(22)6-4-15(19(17)23)13-27-7-9-28(10-8-27)21(30)31-2/h3-6,11H,7-10,12-13H2,1-2H3,(H2,25,26,29).
What are the key properties of methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68764802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).