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

C28H20F2N6O3S — CID 19518801

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

6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19518801) has the molecular formula C28H20F2N6O3S and a molecular weight of 558.57 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19518801
• Molecular Formula: C28H20F2N6O3S
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.13
• IUPAC Name: 6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccco5)c34)c3ccccc3n2)cn1
• InChI: InChI=1S/C28H20F2N6O3S/c1-2-36-13-14(12-32-36)19-10-16(15-6-3-4-7-18(15)33-19)27(38)35-23-22-17(21-8-5-9-39-21)11-20(25(29)30)34-28(22)40-24(23)26(31)37/h3-13,25H,2H2,1H3,(H2,31,37)(H,35,38)
• InChIKey: AZLKQRYZNXWEFV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19518801) is 6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccco5)c34)c3ccccc3n2)cn1.

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

The InChIKey is AZLKQRYZNXWEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O3S/c1-2-36-13-14(12-32-36)19-10-16(15-6-3-4-7-18(15)33-19)27(38)35-23-22-17(21-8-5-9-39-21)11-20(25(29)30)34-28(22)40-24(23)26(31)37/h3-13,25H,2H2,1H3,(H2,31,37)(H,35,38).

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

6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 558.57 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19518801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).