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

C25H18F2N8O2S2 — CID 19416800

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19416800) has the molecular formula C25H18F2N8O2S2 and a molecular weight of 564.60 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19416800
• Molecular Formula: C25H18F2N8O2S2
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.10
• IUPAC Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3cnn4c(-c5cccs5)ccnc34)c12
• InChI: InChI=1S/C25H18F2N8O2S2/c1-11-14(10-34(2)33-11)12-8-15(21(26)27)31-25-18(12)19(20(39-25)22(28)36)32-24(37)13-9-30-35-16(5-6-29-23(13)35)17-4-3-7-38-17/h3-10,21H,1-2H3,(H2,28,36)(H,32,37)
• InChIKey: RZQSIZBTESIIAW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19416800) is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3cnn4c(-c5cccs5)ccnc34)c12.

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

The InChIKey is RZQSIZBTESIIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8O2S2/c1-11-14(10-34(2)33-11)12-8-15(21(26)27)31-25-18(12)19(20(39-25)22(28)36)32-24(37)13-9-30-35-16(5-6-29-23(13)35)17-4-3-7-38-17/h3-10,21H,1-2H3,(H2,28,36)(H,32,37).

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 564.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19416800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).