dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate

C27H19F3N4O5S — CID 19460192

About dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19460192) has the molecular formula C27H19F3N4O5S and a molecular weight of 568.53 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 19460192
• Molecular Formula: C27H19F3N4O5S
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.10
• IUPAC Name: dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc5ccccc45)nc23)c(C(=O)OC)c1C
• InChI: InChI=1S/C27H19F3N4O5S/c1-13-20(25(36)38-2)24(40-21(13)26(37)39-3)33-23(35)17-12-31-34-19(27(28,29)30)11-18(32-22(17)34)16-10-6-8-14-7-4-5-9-15(14)16/h4-12H,1-3H3,(H,33,35)
• InChIKey: CCQNRHMJOHFCJU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19460192) is dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc5ccccc45)nc23)c(C(=O)OC)c1C.

What is the InChIKey of dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is CCQNRHMJOHFCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O5S/c1-13-20(25(36)38-2)24(40-21(13)26(37)39-3)33-23(35)17-12-31-34-19(27(28,29)30)11-18(32-22(17)34)16-10-6-8-14-7-4-5-9-15(14)16/h4-12H,1-3H3,(H,33,35).

What are the key properties of dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate?

dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 568.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19460192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).