4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C25H17F3N8O2S2 — CID 19416830

About 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19416830) has the molecular formula C25H17F3N8O2S2 and a molecular weight of 582.59 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19416830
• Molecular Formula: C25H17F3N8O2S2
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.09
• IUPAC Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4cnn5c(-c6cccs6)ccnc45)c23)cnn1C
• InChI: InChI=1S/C25H17F3N8O2S2/c1-11-13(9-31-35(11)2)12-8-17(25(26,27)28)33-24-18(12)19(20(40-24)21(29)37)34-23(38)14-10-32-36-15(5-6-30-22(14)36)16-4-3-7-39-16/h3-10H,1-2H3,(H2,29,37)(H,34,38)
• InChIKey: VTIWMEQQVCNWOU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19416830) is 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4cnn5c(-c6cccs6)ccnc45)c23)cnn1C.

What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VTIWMEQQVCNWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N8O2S2/c1-11-13(9-31-35(11)2)12-8-17(25(26,27)28)33-24-18(12)19(20(40-24)21(29)37)34-23(38)14-10-32-36-15(5-6-30-22(14)36)16-4-3-7-39-16/h3-10H,1-2H3,(H2,29,37)(H,34,38).

What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 582.59 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,5-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19416830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).