methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate

C20H21FN6O3 — CID 66676183

IUPACmethyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C#N)nc3)c2)CC1
InChIInChI=1S/C20H21FN6O3/c1-30-20(29)27-6-4-26(5-7-27)13-14-8-15(21)10-18(9-14)25-19(28)24-17-3-2-16(11-22)23-12-17/h2-3,8-10,12H,4-7,13H2,1H3,(H2,24,25,28)
InChIKeyLLRZEFFJRXXNKB-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate

methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 66676183) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
PubChem CID66676183
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Namemethyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C#N)nc3)c2)CC1
InChIInChI=1S/C20H21FN6O3/c1-30-20(29)27-6-4-26(5-7-27)13-14-8-15(21)10-18(9-14)25-19(28)24-17-3-2-16(11-22)23-12-17/h2-3,8-10,12H,4-7,13H2,1H3,(H2,24,25,28)
InChIKeyLLRZEFFJRXXNKB-UHFFFAOYSA-N
XLogP2.62
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66721483
propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676670
4-[[3-fluoro-5-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68547760
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11667339
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride
CID 160899656
methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 11639650
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
1-[4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]methyl]piperazin-1-yl]ethanone
CID 156534539
methyl 4-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate (CID 66676183) is methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C#N)nc3)c2)CC1.
What is the InChIKey of methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LLRZEFFJRXXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-30-20(29)27-6-4-26(5-7-27)13-14-8-15(21)10-18(9-14)25-19(28)24-17-3-2-16(11-22)23-12-17/h2-3,8-10,12H,4-7,13H2,1H3,(H2,24,25,28).
What are the key properties of methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 412.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66676183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).