methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H24BrF3N4O3S2 — CID 3123118

IUPACmethyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C26H24BrF3N4O3S2/c1-25(2,3)12-7-8-13-16(10-12)39-23(18(13)24(36)37-4)32-22(35)20-19(27)21-31-14(15-6-5-9-38-15)11-17(26(28,29)30)34(21)33-20/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,32,35)
InChIKeyMHXSHKCFSRQNKN-UHFFFAOYSA-N
MW641.54 g/mol
LogP7.49
Rot. Bonds4

About methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3123118) has the molecular formula C26H24BrF3N4O3S2 and a molecular weight of 641.54 g/mol. Its IUPAC name is methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3123118
Molecular FormulaC26H24BrF3N4O3S2
Molecular Weight641.54 g/mol
Exact Mass640.04
IUPAC Namemethyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C26H24BrF3N4O3S2/c1-25(2,3)12-7-8-13-16(10-12)39-23(18(13)24(36)37-4)32-22(35)20-19(27)21-31-14(15-6-5-9-38-15)11-17(26(28,29)30)34(21)33-20/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,32,35)
InChIKeyMHXSHKCFSRQNKN-UHFFFAOYSA-N
XLogP7.49
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3123118) is methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MHXSHKCFSRQNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF3N4O3S2/c1-25(2,3)12-7-8-13-16(10-12)39-23(18(13)24(36)37-4)32-22(35)20-19(27)21-31-14(15-6-5-9-38-15)11-17(26(28,29)30)34(21)33-20/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,32,35).
What are the key properties of methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 641.54 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3123118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).