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

C28H16F6N6O2S — CID 19460283

About 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

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 (PubChem CID 19460283) has the molecular formula C28H16F6N6O2S and a molecular weight of 614.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 19460283
• Molecular Formula: C28H16F6N6O2S
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.10
• IUPAC Name: 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
• SMILES: Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)c12
• InChI: InChI=1S/C28H16F6N6O2S/c1-12-9-18(27(29,30)31)38-26-20(12)21(22(43-26)23(35)41)39-25(42)16-11-36-40-19(28(32,33)34)10-17(37-24(16)40)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H2,35,41)(H,39,42)
• InChIKey: GJINZTHXHMFSIU-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)c12.

What is the InChIKey of 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?

The InChIKey is GJINZTHXHMFSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N6O2S/c1-12-9-18(27(29,30)31)38-26-20(12)21(22(43-26)23(35)41)39-25(42)16-11-36-40-19(28(32,33)34)10-17(37-24(16)40)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H2,35,41)(H,39,42).

What are the key properties of 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?

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 has a molecular weight of 614.53 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 19460283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).