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

C22H22F3N7O2S — CID 19525985

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

3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19525985) has the molecular formula C22H22F3N7O2S and a molecular weight of 505.53 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19525985
• Molecular Formula: C22H22F3N7O2S
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.15
• IUPAC Name: 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C)cc4C)c23)c(C)n1
• InChI: InChI=1S/C22H22F3N7O2S/c1-5-31-8-14(12(4)30-31)13-7-15(22(23,24)25)27-21-17(13)18(19(35-21)20(26)34)28-16(33)9-32-11(3)6-10(2)29-32/h6-8H,5,9H2,1-4H3,(H2,26,34)(H,28,33)
• InChIKey: SIUVPOWQPOAYHA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19525985) is 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C)cc4C)c23)c(C)n1.

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

The InChIKey is SIUVPOWQPOAYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2S/c1-5-31-8-14(12(4)30-31)13-7-15(22(23,24)25)27-21-17(13)18(19(35-21)20(26)34)28-16(33)9-32-11(3)6-10(2)29-32/h6-8H,5,9H2,1-4H3,(H2,26,34)(H,28,33).

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

3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19525985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).