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

C28H24F2N6O2S — CID 19511602

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

4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19511602) has the molecular formula C28H24F2N6O2S and a molecular weight of 546.60 g/mol. Its IUPAC name is 4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19511602
• Molecular Formula: C28H24F2N6O2S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.16
• IUPAC Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-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(C5CC5)c34)c3ccccc3n2)c(C)n1
• InChI: InChI=1S/C28H24F2N6O2S/c1-3-36-12-18(13(2)35-36)20-11-17(15-6-4-5-7-19(15)32-20)27(38)34-23-22-16(14-8-9-14)10-21(25(29)30)33-28(22)39-24(23)26(31)37/h4-7,10-12,14,25H,3,8-9H2,1-2H3,(H2,31,37)(H,34,38)
• InChIKey: VMNZCWYSBJFPTG-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19511602) is 4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-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(C5CC5)c34)c3ccccc3n2)c(C)n1.

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

The InChIKey is VMNZCWYSBJFPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2S/c1-3-36-12-18(13(2)35-36)20-11-17(15-6-4-5-7-19(15)32-20)27(38)34-23-22-16(14-8-9-14)10-21(25(29)30)33-28(22)39-24(23)26(31)37/h4-7,10-12,14,25H,3,8-9H2,1-2H3,(H2,31,37)(H,34,38).

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

4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19511602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).