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

C28H16ClF3N4O3S — CID 19461964

IUPACmethyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)ccc2c1Cl
InChIInChI=1S/C28H16ClF3N4O3S/c1-39-27(38)24-23(29)18-10-9-15(11-21(18)40-24)34-26(37)19-13-33-36-22(28(30,31)32)12-20(35-25(19)36)17-8-4-6-14-5-2-3-7-16(14)17/h2-13H,1H3,(H,34,37)
InChIKeyLLSMADJTSFHZEP-UHFFFAOYSA-N
MW580.98 g/mol
LogP7.48
Rot. Bonds4

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

methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19461964) has the molecular formula C28H16ClF3N4O3S and a molecular weight of 580.98 g/mol. Its IUPAC name is methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19461964
Molecular FormulaC28H16ClF3N4O3S
Molecular Weight580.98 g/mol
Exact Mass580.06
IUPAC Namemethyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)ccc2c1Cl
InChIInChI=1S/C28H16ClF3N4O3S/c1-39-27(38)24-23(29)18-10-9-15(11-21(18)40-24)34-26(37)19-13-33-36-22(28(30,31)32)12-20(35-25(19)36)17-8-4-6-14-5-2-3-7-16(14)17/h2-13H,1H3,(H,34,37)
InChIKeyLLSMADJTSFHZEP-UHFFFAOYSA-N
XLogP7.48
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19460192
5-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460174
methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 19460217
5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020408
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461919
ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19460205
5-naphthalen-1-yl-7-(trifluoromethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461927
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460145
methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19512234
5-naphthalen-1-yl-N-prop-2-enyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460160
4-methyl-3-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19460283
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460148

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 19461964) is methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is LLSMADJTSFHZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF3N4O3S/c1-39-27(38)24-23(29)18-10-9-15(11-21(18)40-24)34-26(37)19-13-33-36-22(28(30,31)32)12-20(35-25(19)36)17-8-4-6-14-5-2-3-7-16(14)17/h2-13H,1H3,(H,34,37).
What are the key properties of methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 580.98 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19461964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).