6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C25H16F5N5O4S — CID 19265662

About 6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19265662) has the molecular formula C25H16F5N5O4S and a molecular weight of 577.49 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19265662
• Molecular Formula: C25H16F5N5O4S
• Molecular Weight: 577.49 g/mol
• Exact Mass: 577.08
• IUPAC Name: 6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccn(COc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H16F5N5O4S/c26-21(27)16-10-14(17-5-2-8-38-17)18-19(20(22(31)36)40-24(18)32-16)33-23(37)15-6-7-35(34-15)11-39-13-4-1-3-12(9-13)25(28,29)30/h1-10,21H,11H2,(H2,31,36)(H,33,37)
• InChIKey: JAGHGSZZMRPACU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 125.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19265662) is 6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccn(COc2cccc(C(F)(F)F)c2)n1.

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

The InChIKey is JAGHGSZZMRPACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N5O4S/c26-21(27)16-10-14(17-5-2-8-38-17)18-19(20(22(31)36)40-24(18)32-16)33-23(37)15-6-7-35(34-15)11-39-13-4-1-3-12(9-13)25(28,29)30/h1-10,21H,11H2,(H2,31,36)(H,33,37).

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

6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 577.49 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(furan-2-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19265662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).