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

C25H19F4N7O2S — CID 19270650

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

3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19270650) has the molecular formula C25H19F4N7O2S and a molecular weight of 557.53 g/mol. Its IUPAC name is 3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19270650
• Molecular Formula: C25H19F4N7O2S
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.13
• IUPAC Name: 3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(C)n(Cn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)n2)n1
• InChI: InChI=1S/C25H19F4N7O2S/c1-12-9-13(2)36(33-12)11-35-8-7-17(34-35)23(38)32-20-19-16(14-3-5-15(26)6-4-14)10-18(25(27,28)29)31-24(19)39-21(20)22(30)37/h3-10H,11H2,1-2H3,(H2,30,37)(H,32,38)
• InChIKey: ZBIKGOOKAWZIGT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19270650) is 3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)n(Cn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)n2)n1.

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

The InChIKey is ZBIKGOOKAWZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O2S/c1-12-9-13(2)36(33-12)11-35-8-7-17(34-35)23(38)32-20-19-16(14-3-5-15(26)6-4-14)10-18(25(27,28)29)31-24(19)39-21(20)22(30)37/h3-10H,11H2,1-2H3,(H2,30,37)(H,32,38).

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

3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 557.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19270650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).