ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C26H24F3N5O2S — CID 156849109

IUPACethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1
InChIInChI=1S/C24H18F3N5O2S.C2H6/c1-34-22(33)17-11-16(24(25,26)27)12-30-21(17)32-23-31-18(19(35-23)14-5-6-14)13-3-7-15(8-4-13)20-28-9-2-10-29-20;1-2/h2-4,7-12,14H,5-6H2,1H3,(H,30,31,32);1-2H3
InChIKeyWDJJWCJYPIULBE-UHFFFAOYSA-N
MW527.57 g/mol
LogP7.11
Rot. Bonds6

About ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849109) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156849109
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC Nameethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1
InChIInChI=1S/C24H18F3N5O2S.C2H6/c1-34-22(33)17-11-16(24(25,26)27)12-30-21(17)32-23-31-18(19(35-23)14-5-6-14)13-3-7-15(8-4-13)20-28-9-2-10-29-20;1-2/h2-4,7-12,14H,5-6H2,1H3,(H,30,31,32);1-2H3
InChIKeyWDJJWCJYPIULBE-UHFFFAOYSA-N
XLogP7.11
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate
CID 134154875
methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate
CID 166636036
2-[[5-(2-Methylpropyl)-4-naphthalen-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849239
Methyl 2-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 49789149
[(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 94998391
Phenyl(pyridin-4-yl)methyl 4-methyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylate
CID 53541890
methyl 6-[[5-(3,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
CID 24772302
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274102
Butyl 5-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylate
CID 57867493
Ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 59318106
Ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 59986457
Methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylate
CID 67057168

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849109) is ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1.
What is the InChIKey of ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WDJJWCJYPIULBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2S.C2H6/c1-34-22(33)17-11-16(24(25,26)27)12-30-21(17)32-23-31-18(19(35-23)14-5-6-14)13-3-7-15(8-4-13)20-28-9-2-10-29-20;1-2/h2-4,7-12,14H,5-6H2,1H3,(H,30,31,32);1-2H3.
What are the key properties of ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).