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

C25H21F3N4O3S — CID 3123055

IUPACmethyl 6-methyl-2-[[5-phenyl-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(-c4ccccc4)nc23)sc2c1CCC(C)C2
InChIInChI=1S/C25H21F3N4O3S/c1-13-8-9-15-18(10-13)36-23(20(15)24(34)35-2)31-22(33)16-12-29-32-19(25(26,27)28)11-17(30-21(16)32)14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,31,33)
InChIKeyWXAFVLVWEZRUEG-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.64
Rot. Bonds4

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

methyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3123055) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is methyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3123055
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Namemethyl 6-methyl-2-[[5-phenyl-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(-c4ccccc4)nc23)sc2c1CCC(C)C2
InChIInChI=1S/C25H21F3N4O3S/c1-13-8-9-15-18(10-13)36-23(20(15)24(34)35-2)31-22(33)16-12-29-32-19(25(26,27)28)11-17(30-21(16)32)14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,31,33)
InChIKeyWXAFVLVWEZRUEG-UHFFFAOYSA-N
XLogP5.64
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3123055) is methyl 6-methyl-2-[[5-phenyl-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 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[5-phenyl-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(-c4ccccc4)nc23)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WXAFVLVWEZRUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-13-8-9-15-18(10-13)36-23(20(15)24(34)35-2)31-22(33)16-12-29-32-19(25(26,27)28)11-17(30-21(16)32)14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,31,33).
What are the key properties of methyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 514.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3123055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).