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

C31H28F2N8O2S — CID 19512298

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

6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19512298) has the molecular formula C31H28F2N8O2S and a molecular weight of 614.68 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19512298
• Molecular Formula: C31H28F2N8O2S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.20
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(-c5cnn(CC)c5C)nc5ccccc45)c23)c(C)n1
• InChI: InChI=1S/C31H28F2N8O2S/c1-5-40-14-21(15(3)39-40)18-11-24(28(32)33)37-31-25(18)26(27(44-31)29(34)42)38-30(43)19-12-23(20-13-35-41(6-2)16(20)4)36-22-10-8-7-9-17(19)22/h7-14,28H,5-6H2,1-4H3,(H2,34,42)(H,38,43)
• InChIKey: ROCNTYKXYQKXPY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19512298) is 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(-c5cnn(CC)c5C)nc5ccccc45)c23)c(C)n1.

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

The InChIKey is ROCNTYKXYQKXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8O2S/c1-5-40-14-21(15(3)39-40)18-11-24(28(32)33)37-31-25(18)26(27(44-31)29(34)42)38-30(43)19-12-23(20-13-35-41(6-2)16(20)4)36-22-10-8-7-9-17(19)22/h7-14,28H,5-6H2,1-4H3,(H2,34,42)(H,38,43).

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

6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 614.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19512298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).