6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C29H24F2N8O2S — CID 19518802

About 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19518802) has the molecular formula C29H24F2N8O2S and a molecular weight of 586.63 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19518802
• Molecular Formula: C29H24F2N8O2S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.17
• IUPAC Name: 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5cnn(C)c5C)c34)c3ccccc3n2)cn1
• InChI: InChI=1S/C29H24F2N8O2S/c1-4-39-13-15(11-34-39)21-10-18(16-7-5-6-8-20(16)35-21)28(41)37-24-23-17(19-12-33-38(3)14(19)2)9-22(26(30)31)36-29(23)42-25(24)27(32)40/h5-13,26H,4H2,1-3H3,(H2,32,40)(H,37,41)
• InChIKey: GKBWTAVULQIFSU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19518802) is 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5cnn(C)c5C)c34)c3ccccc3n2)cn1.

What is the InChIKey of 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is GKBWTAVULQIFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N8O2S/c1-4-39-13-15(11-34-39)21-10-18(16-7-5-6-8-20(16)35-21)28(41)37-24-23-17(19-12-33-38(3)14(19)2)9-22(26(30)31)36-29(23)42-25(24)27(32)40/h5-13,26H,4H2,1-3H3,(H2,32,40)(H,37,41).

What are the key properties of 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 586.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19518802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).