2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

C25H22F3N3O3S2 — CID 167489191

IUPAC2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCOc1cc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N3O3S2/c1-13(2)7-20-21(14-8-16(25(26,27)28)11-17(9-14)34-3)30-24(36-20)31-22-18(23(32)33)10-15(12-29-22)19-5-4-6-35-19/h4-6,8-13H,7H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyRIIRGERKVASUPQ-UHFFFAOYSA-N
MW533.60 g/mol
LogP7.60
Rot. Bonds8

About 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 167489191) has the molecular formula C25H22F3N3O3S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
PubChem CID167489191
Molecular FormulaC25H22F3N3O3S2
Molecular Weight533.60 g/mol
Exact Mass533.11
IUPAC Name2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCOc1cc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N3O3S2/c1-13(2)7-20-21(14-8-16(25(26,27)28)11-17(9-14)34-3)30-24(36-20)31-22-18(23(32)33)10-15(12-29-22)19-5-4-6-35-19/h4-6,8-13H,7H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyRIIRGERKVASUPQ-UHFFFAOYSA-N
XLogP7.60
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849050
2-[[5-(2-methylpropyl)-4-(3-propoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739584
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-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646447
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-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489210
2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739583
2-[[4-[4-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;N,N-dimethylmethanamine
CID 167489379
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-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156849739
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;ethane
CID 156849738

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 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) is 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is COc1cc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The InChIKey is RIIRGERKVASUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S2/c1-13(2)7-20-21(14-8-16(25(26,27)28)11-17(9-14)34-3)30-24(36-20)31-22-18(23(32)33)10-15(12-29-22)19-5-4-6-35-19/h4-6,8-13H,7H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 533.60 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 167489191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).