6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide

C22H18F2N8O2S — CID 19440308

About 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19440308) has the molecular formula C22H18F2N8O2S and a molecular weight of 496.50 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19440308
• Molecular Formula: C22H18F2N8O2S
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.12
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc5ncccn5n4)c23)c1C
• InChI: InChI=1S/C22H18F2N8O2S/c1-3-31-10(2)12(9-27-31)11-7-13(19(23)24)28-22-16(11)17(18(35-22)20(25)33)29-21(34)14-8-15-26-5-4-6-32(15)30-14/h4-9,19H,3H2,1-2H3,(H2,25,33)(H,29,34)
• InChIKey: OVJDXAQFUOXKGB-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 19440308) is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc5ncccn5n4)c23)c1C.

What is the InChIKey of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is OVJDXAQFUOXKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O2S/c1-3-31-10(2)12(9-27-31)11-7-13(19(23)24)28-22-16(11)17(18(35-22)20(25)33)29-21(34)14-8-15-26-5-4-6-32(15)30-14/h4-9,19H,3H2,1-2H3,(H2,25,33)(H,29,34).

What are the key properties of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide?

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 496.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19440308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).