4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C26H22F3N7O4S — CID 19273315

About 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19273315) has the molecular formula C26H22F3N7O4S and a molecular weight of 585.57 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19273315
• Molecular Formula: C26H22F3N7O4S
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.14
• IUPAC Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c34)n2)cc1
• InChI: InChI=1S/C26H22F3N7O4S/c1-13-17(11-31-35(13)2)16-10-19(26(27,28)29)32-25-20(16)21(22(41-25)23(30)37)33-24(38)18-8-9-36(34-18)12-40-15-6-4-14(39-3)5-7-15/h4-11H,12H2,1-3H3,(H2,30,37)(H,33,38)
• InChIKey: SMHVJUSZFOHDLE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19273315) is 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c34)n2)cc1.

What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is SMHVJUSZFOHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O4S/c1-13-17(11-31-35(13)2)16-10-19(26(27,28)29)32-25-20(16)21(22(41-25)23(30)37)33-24(38)18-8-9-36(34-18)12-40-15-6-4-14(39-3)5-7-15/h4-11H,12H2,1-3H3,(H2,30,37)(H,33,38).

What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 585.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19273315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).