methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

C19H11Cl2F3N4O3S — CID 19451638

IUPACmethyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3nn4c(C(F)(F)F)cc(C)nc4c3Cl)ccc2c1Cl
InChIInChI=1S/C19H11Cl2F3N4O3S/c1-7-5-11(19(22,23)24)28-16(25-7)13(21)14(27-28)17(29)26-8-3-4-9-10(6-8)32-15(12(9)20)18(30)31-2/h3-6H,1-2H3,(H,26,29)
InChIKeyDUCCMKUZGKUYFF-UHFFFAOYSA-N
MW503.29 g/mol
LogP5.62
Rot. Bonds3

About methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19451638) has the molecular formula C19H11Cl2F3N4O3S and a molecular weight of 503.29 g/mol. Its IUPAC name is methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19451638
Molecular FormulaC19H11Cl2F3N4O3S
Molecular Weight503.29 g/mol
Exact Mass501.99
IUPAC Namemethyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3nn4c(C(F)(F)F)cc(C)nc4c3Cl)ccc2c1Cl
InChIInChI=1S/C19H11Cl2F3N4O3S/c1-7-5-11(19(22,23)24)28-16(25-7)13(21)14(27-28)17(29)26-8-3-4-9-10(6-8)32-15(12(9)20)18(30)31-2/h3-6H,1-2H3,(H,26,29)
InChIKeyDUCCMKUZGKUYFF-UHFFFAOYSA-N
XLogP5.62
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.29
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19455953
3-chloro-N-(4-ethoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451523
methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19481412
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451479
3-chloro-5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451562
methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19508309
methyl 3-chloro-6-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19477078
methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19461964
3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113891
3-bromo-N-(3-methoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462399
propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404435
ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19451648

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 19451638) is methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3nn4c(C(F)(F)F)cc(C)nc4c3Cl)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is DUCCMKUZGKUYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O3S/c1-7-5-11(19(22,23)24)28-16(25-7)13(21)14(27-28)17(29)26-8-3-4-9-10(6-8)32-15(12(9)20)18(30)31-2/h3-6H,1-2H3,(H,26,29).
What are the key properties of methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 503.29 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19451638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).