methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate

C22H22F3N5O3 — CID 11518267

IUPACmethyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIInChI=1S/C22H22F3N5O3/c1-13-12-30(21(32)28-16-5-7-19(27-10-16)20(31)33-3)14(2)11-29(13)17-6-4-15(9-26)18(8-17)22(23,24)25/h4-8,10,13-14H,11-12H2,1-3H3,(H,28,32)/t13-,14+/m0/s1
InChIKeyIQMALUHRLDMWJS-UONOGXRCSA-N
MW461.44 g/mol
LogP3.89
Rot. Bonds3

About methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate

methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 11518267) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate
PubChem CID11518267
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Namemethyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIInChI=1S/C22H22F3N5O3/c1-13-12-30(21(32)28-16-5-7-19(27-10-16)20(31)33-3)14(2)11-29(13)17-6-4-15(9-26)18(8-17)22(23,24)25/h4-8,10,13-14H,11-12H2,1-3H3,(H,28,32)/t13-,14+/m0/s1
InChIKeyIQMALUHRLDMWJS-UONOGXRCSA-N
XLogP3.89
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6-acetylpyridin-3-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 11662271
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162667621
US10167280, Example 45
CID 118981545
US10807988, Example SC_3198
CID 130201236
5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 11554146
4-[[4-[4-Cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 18753321
4-(2-Ethoxycarbonylpyridin-4-yl)-1-(2-cyanobenzyl)-3-(4-fluorophenyl)-4-imidazolin-2-one
CID 57526918
Methyl 5-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate
CID 57829342
Methyl 6-(6-methoxycarbonylpyridin-3-yl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58069308
5-[2-[[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid
CID 68677953
Methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate
CID 68678486

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate (CID 11518267) is methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1.
What is the InChIKey of methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is IQMALUHRLDMWJS-UONOGXRCSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-13-12-30(21(32)28-16-5-7-19(27-10-16)20(31)33-3)14(2)11-29(13)17-6-4-15(9-26)18(8-17)22(23,24)25/h4-8,10,13-14H,11-12H2,1-3H3,(H,28,32)/t13-,14+/m0/s1.
What are the key properties of methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate?
methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 11518267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).