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

C22H21BrF3N3O2S — CID 156849758

IUPACethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1
InChIInChI=1S/C20H15BrF3N3O2S.C2H6/c1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;1-2/h4-9,11H,2-3H2,1H3,(H,25,26,27);1-2H3
InChIKeyWRYNKDKUKUOCOT-UHFFFAOYSA-N
MW528.39 g/mol
LogP7.42
Rot. Bonds5

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

ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849758) has the molecular formula C22H21BrF3N3O2S and a molecular weight of 528.39 g/mol. Its IUPAC name is ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156849758
Molecular FormulaC22H21BrF3N3O2S
Molecular Weight528.39 g/mol
Exact Mass527.05
IUPAC Nameethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1
InChIInChI=1S/C20H15BrF3N3O2S.C2H6/c1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;1-2/h4-9,11H,2-3H2,1H3,(H,25,26,27);1-2H3
InChIKeyWRYNKDKUKUOCOT-UHFFFAOYSA-N
XLogP7.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2113807
Tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 144983983
Methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate
CID 156506810
CID 156848945
CID 156848945
CID 156848946
CID 156848946
Methyl 2-[[4-(4-bromophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156848998
2-[[4-[4-(5-Carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156848999
Methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 156849007
Methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156849013
Ethane;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156849109
2-[(4-Naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849116
Ethane;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156849128

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849758) is ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1.
What is the InChIKey of ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WRYNKDKUKUOCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N3O2S.C2H6/c1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;1-2/h4-9,11H,2-3H2,1H3,(H,25,26,27);1-2H3.
What are the key properties of ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 528.39 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).