methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H21F3N4O4S — CID 1111154

IUPACmethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc23)sc2c1CCCC2
InChIInChI=1S/C25H21F3N4O4S/c1-35-14-9-7-13(8-10-14)17-11-19(25(26,27)28)32-21(30-17)16(12-29-32)22(33)31-23-20(24(34)36-2)15-5-3-4-6-18(15)37-23/h7-12H,3-6H2,1-2H3,(H,31,33)
InChIKeyMUZVYZOOWGUVFH-UHFFFAOYSA-N
MW530.53 g/mol
LogP5.40
Rot. Bonds5

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

methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1111154) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1111154
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Namemethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc23)sc2c1CCCC2
InChIInChI=1S/C25H21F3N4O4S/c1-35-14-9-7-13(8-10-14)17-11-19(25(26,27)28)32-21(30-17)16(12-29-32)22(33)31-23-20(24(34)36-2)15-5-3-4-6-18(15)37-23/h7-12H,3-6H2,1-2H3,(H,31,33)
InChIKeyMUZVYZOOWGUVFH-UHFFFAOYSA-N
XLogP5.40
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-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-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1111154) is methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc23)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MUZVYZOOWGUVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-35-14-9-7-13(8-10-14)17-11-19(25(26,27)28)32-21(30-17)16(12-29-32)22(33)31-23-20(24(34)36-2)15-5-3-4-6-18(15)37-23/h7-12H,3-6H2,1-2H3,(H,31,33).
What are the key properties of methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 530.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1111154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).