4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C33H22F6N8O2S — CID 19462031

About 4-(1-ethyl-5-methylpyrazol-4-yl)-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-(1-ethyl-5-methylpyrazol-4-yl)-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 19462031) has the molecular formula C33H22F6N8O2S and a molecular weight of 708.65 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)-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-(1-ethyl-5-methylpyrazol-4-yl)-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: 19462031
• Molecular Formula: C33H22F6N8O2S
• Molecular Weight: 708.65 g/mol
• Exact Mass: 708.15
• IUPAC Name: 4-(1-ethyl-5-methylpyrazol-4-yl)-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: CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4cnn5c(C(F)(F)F)cc(-c6cccc7ccccc67)nc45)c23)c1C
• InChI: InChI=1S/C33H22F6N8O2S/c1-3-46-15(2)20(13-41-46)19-11-23(32(34,35)36)44-31-25(19)26(27(50-31)28(40)48)45-30(49)21-14-42-47-24(33(37,38)39)12-22(43-29(21)47)18-10-6-8-16-7-4-5-9-17(16)18/h4-14H,3H2,1-2H3,(H2,40,48)(H,45,49)
• InChIKey: DSFFMLUIOHNGRR-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.65
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-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-(1-ethyl-5-methylpyrazol-4-yl)-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 19462031) is 4-(1-ethyl-5-methylpyrazol-4-yl)-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-(1-ethyl-5-methylpyrazol-4-yl)-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-(1-ethyl-5-methylpyrazol-4-yl)-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 CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4cnn5c(C(F)(F)F)cc(-c6cccc7ccccc67)nc45)c23)c1C.

What is the InChIKey of 4-(1-ethyl-5-methylpyrazol-4-yl)-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 DSFFMLUIOHNGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6N8O2S/c1-3-46-15(2)20(13-41-46)19-11-23(32(34,35)36)44-31-25(19)26(27(50-31)28(40)48)45-30(49)21-14-42-47-24(33(37,38)39)12-22(43-29(21)47)18-10-6-8-16-7-4-5-9-17(16)18/h4-14H,3H2,1-2H3,(H2,40,48)(H,45,49).

What are the key properties of 4-(1-ethyl-5-methylpyrazol-4-yl)-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-(1-ethyl-5-methylpyrazol-4-yl)-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 708.65 g/mol, XLogP of 7.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-5-methylpyrazol-4-yl)-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 19462031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).