6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C21H18F5N7O2S — CID 19530980

About 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19530980) has the molecular formula C21H18F5N7O2S and a molecular weight of 527.48 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19530980
• Molecular Formula: C21H18F5N7O2S
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.12
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4ccc(C(F)(F)F)n4)c23)c1C
• InChI: InChI=1S/C21H18F5N7O2S/c1-3-33-9(2)11(7-28-33)10-6-12(18(22)23)29-20-15(10)16(17(36-20)19(27)35)30-14(34)8-32-5-4-13(31-32)21(24,25)26/h4-7,18H,3,8H2,1-2H3,(H2,27,35)(H,30,34)
• InChIKey: GPENQUFLTQHAJE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19530980) is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4ccc(C(F)(F)F)n4)c23)c1C.

What is the InChIKey of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is GPENQUFLTQHAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N7O2S/c1-3-33-9(2)11(7-28-33)10-6-12(18(22)23)29-20-15(10)16(17(36-20)19(27)35)30-14(34)8-32-5-4-13(31-32)21(24,25)26/h4-7,18H,3,8H2,1-2H3,(H2,27,35)(H,30,34).

What are the key properties of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 527.48 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19530980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).