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

C27H17F3N6O3S — CID 19518458

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

4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19518458) has the molecular formula C27H17F3N6O3S and a molecular weight of 562.53 g/mol. Its IUPAC name is 4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19518458
• Molecular Formula: C27H17F3N6O3S
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.10
• IUPAC Name: 4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccco5)c34)c3ccccc3n2)cn1
• InChI: InChI=1S/C27H17F3N6O3S/c1-36-12-13(11-32-36)18-9-15(14-5-2-3-6-17(14)33-18)25(38)35-22-21-16(19-7-4-8-39-19)10-20(27(28,29)30)34-26(21)40-23(22)24(31)37/h2-12H,1H3,(H2,31,37)(H,35,38)
• InChIKey: CXPGPROGKIEJOZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19518458) is 4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccco5)c34)c3ccccc3n2)cn1.

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

The InChIKey is CXPGPROGKIEJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O3S/c1-36-12-13(11-32-36)18-9-15(14-5-2-3-6-17(14)33-18)25(38)35-22-21-16(19-7-4-8-39-19)10-20(27(28,29)30)34-26(21)40-23(22)24(31)37/h2-12H,1H3,(H2,31,37)(H,35,38).

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

4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 562.53 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19518458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).