methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

C25H30F3N5O2S — CID 176669938

IUPACmethyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-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)CC2)n1
InChIInChI=1S/C25H30F3N5O2S/c1-16(2)11-19-13-22(31-33(19)18-6-8-32(9-7-18)15-25(26,27)28)30-23-20(24(34)35-3)12-17(14-29-23)21-5-4-10-36-21/h4-5,10,12-14,16,18H,6-9,11,15H2,1-3H3,(H,29,30,31)
InChIKeySBUGTULENLKYMH-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.93
Rot. Bonds8

About methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 176669938) has the molecular formula C25H30F3N5O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-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)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
PubChem CID176669938
Molecular FormulaC25H30F3N5O2S
Molecular Weight521.61 g/mol
Exact Mass521.21
IUPAC Namemethyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-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)CC2)n1
InChIInChI=1S/C25H30F3N5O2S/c1-16(2)11-19-13-22(31-33(19)18-6-8-32(9-7-18)15-25(26,27)28)30-23-20(24(34)35-3)12-17(14-29-23)21-5-4-10-36-21/h4-5,10,12-14,16,18H,6-9,11,15H2,1-3H3,(H,29,30,31)
InChIKeySBUGTULENLKYMH-UHFFFAOYSA-N
XLogP5.93
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 176669937
methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 171646341
methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 171646361
2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646447
2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489191
ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 167489862
methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118961699
2-[[4-(3-ethoxy-4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489216
2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739569
2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849050
2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489081
2-[[5-(2-methylpropyl)-4-(3-propoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739584

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-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)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (CID 176669938) is methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-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)piperidin-4-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)piperidin-4-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)CC2)n1.
What is the InChIKey of methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is SBUGTULENLKYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2S/c1-16(2)11-19-13-22(31-33(19)18-6-8-32(9-7-18)15-25(26,27)28)30-23-20(24(34)35-3)12-17(14-29-23)21-5-4-10-36-21/h4-5,10,12-14,16,18H,6-9,11,15H2,1-3H3,(H,29,30,31).
What are the key properties of methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 176669938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).