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

C21H17BrF5N7O2S — CID 19520215

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

3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19520215) has the molecular formula C21H17BrF5N7O2S and a molecular weight of 606.38 g/mol. Its IUPAC name is 3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19520215
• Molecular Formula: C21H17BrF5N7O2S
• Molecular Weight: 606.38 g/mol
• Exact Mass: 605.03
• IUPAC Name: 3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C(F)F)c(Br)c4C)c23)cnn1C
• InChI: InChI=1S/C21H17BrF5N7O2S/c1-7-10(5-29-33(7)3)9-4-11(21(25,26)27)30-20-13(9)15(17(37-20)19(28)36)31-12(35)6-34-8(2)14(22)16(32-34)18(23)24/h4-5,18H,6H2,1-3H3,(H2,28,36)(H,31,35)
• InChIKey: JMGXRWAQMOOCSJ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.38
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19520215) is 3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C(F)F)c(Br)c4C)c23)cnn1C.

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

The InChIKey is JMGXRWAQMOOCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF5N7O2S/c1-7-10(5-29-33(7)3)9-4-11(21(25,26)27)30-20-13(9)15(17(37-20)19(28)36)31-12(35)6-34-8(2)14(22)16(32-34)18(23)24/h4-5,18H,6H2,1-3H3,(H2,28,36)(H,31,35).

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

3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 606.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19520215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).