methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

C20H16BrClF3N3O2S — CID 156849007

IUPACmethyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(C(C)C)s1
InChIInChI=1S/C20H16BrClF3N3O2S/c1-9(2)16-15(10-4-5-14(22)13(6-10)20(23,24)25)27-19(31-16)28-17-12(18(29)30-3)7-11(21)8-26-17/h4-9H,1-3H3,(H,26,27,28)
InChIKeyLRERGDSWVXVJKP-UHFFFAOYSA-N
MW534.79 g/mol
LogP7.29
Rot. Bonds5

About methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 156849007) has the molecular formula C20H16BrClF3N3O2S and a molecular weight of 534.79 g/mol. Its IUPAC name is methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID156849007
Molecular FormulaC20H16BrClF3N3O2S
Molecular Weight534.79 g/mol
Exact Mass532.98
IUPAC Namemethyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(C(C)C)s1
InChIInChI=1S/C20H16BrClF3N3O2S/c1-9(2)16-15(10-4-5-14(22)13(6-10)20(23,24)25)27-19(31-16)28-17-12(18(29)30-3)7-11(21)8-26-17/h4-9H,1-3H3,(H,26,27,28)
InChIKeyLRERGDSWVXVJKP-UHFFFAOYSA-N
XLogP7.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(C(C)C)s1.
What is the InChIKey of methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is LRERGDSWVXVJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF3N3O2S/c1-9(2)16-15(10-4-5-14(22)13(6-10)20(23,24)25)27-19(31-16)28-17-12(18(29)30-3)7-11(21)8-26-17/h4-9H,1-3H3,(H,26,27,28).
What are the key properties of methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 534.79 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 156849007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).