3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C22H22BrF2N7O2S — CID 19566337

About 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19566337) has the molecular formula C22H22BrF2N7O2S and a molecular weight of 566.43 g/mol. Its IUPAC name is 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19566337
• Molecular Formula: C22H22BrF2N7O2S
• Molecular Weight: 566.43 g/mol
• Exact Mass: 565.07
• IUPAC Name: 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)Cn4cc(Br)cn4)c23)c(C)n1
• InChI: InChI=1S/C22H22BrF2N7O2S/c1-4-31-9-14(11(3)30-31)13-5-15(19(24)25)28-22-16(13)17(18(35-22)20(26)33)29-21(34)10(2)7-32-8-12(23)6-27-32/h5-6,8-10,19H,4,7H2,1-3H3,(H2,26,33)(H,29,34)
• InChIKey: KZLNQXBSEWHLFK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19566337) is 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)Cn4cc(Br)cn4)c23)c(C)n1.

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

The InChIKey is KZLNQXBSEWHLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N7O2S/c1-4-31-9-14(11(3)30-31)13-5-15(19(24)25)28-22-16(13)17(18(35-22)20(26)33)29-21(34)10(2)7-32-8-12(23)6-27-32/h5-6,8-10,19H,4,7H2,1-3H3,(H2,26,33)(H,29,34).

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

3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 566.43 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19566337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).