methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

C23H23F3N6O2S — CID 176669924

IUPACmethyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(-c2ccn(CC(F)(F)F)n2)n1
InChIInChI=1S/C23H23F3N6O2S/c1-14(2)9-16-11-19(29-32(16)20-6-7-31(30-20)13-23(24,25)26)28-21-17(22(33)34-3)10-15(12-27-21)18-5-4-8-35-18/h4-8,10-12,14H,9,13H2,1-3H3,(H,27,28,29)
InChIKeyXGKOPEPHZXEESE-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.48
Rot. Bonds8

About methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 176669924) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
PubChem CID176669924
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Namemethyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(-c2ccn(CC(F)(F)F)n2)n1
InChIInChI=1S/C23H23F3N6O2S/c1-14(2)9-16-11-19(29-32(16)20-6-7-31(30-20)13-23(24,25)26)28-21-17(22(33)34-3)10-15(12-27-21)18-5-4-8-35-18/h4-8,10-12,14H,9,13H2,1-3H3,(H,27,28,29)
InChIKeyXGKOPEPHZXEESE-UHFFFAOYSA-N
XLogP5.48
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]thiophene-2-carboxylate
CID 20892702
Ethyl 2-({[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122964
methyl 2-[({1-[4-(1-methyl-1H-pyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl}carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19590238
1-Methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid
CID 59608703
Methyl 6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyridine-3-carboxylate
CID 59712186
Methyl 6'-(3-ethylureido)-2-fluoro-4'-(4-(1-methyl-1H-pyrazol-4-yl)thiazol-2-yl)-3,3'-bipyridine-5-carboxylate
CID 67057589
Methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057594
Methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 69176997
Ethyl 7-[3-[[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 69207518
5-[2-(4-Fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 70900912
Methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 87723807
Ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118628383

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (CID 176669924) is methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(-c2ccn(CC(F)(F)F)n2)n1.
What is the InChIKey of methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is XGKOPEPHZXEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-14(2)9-16-11-19(29-32(16)20-6-7-31(30-20)13-23(24,25)26)28-21-17(22(33)34-3)10-15(12-27-21)18-5-4-8-35-18/h4-8,10-12,14H,9,13H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 176669924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).