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

C26H20F5N7O3S — CID 19265618

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19265618) has the molecular formula C26H20F5N7O3S and a molecular weight of 605.55 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-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-(1,3-dimethylpyrazol-4-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19265618
• Molecular Formula: C26H20F5N7O3S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.13
• IUPAC Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)c12
• InChI: InChI=1S/C26H20F5N7O3S/c1-12-16(10-37(2)35-12)15-9-18(22(27)28)33-25-19(15)20(21(42-25)23(32)39)34-24(40)17-6-7-38(36-17)11-41-14-5-3-4-13(8-14)26(29,30)31/h3-10,22H,11H2,1-2H3,(H2,32,39)(H,34,40)
• InChIKey: XFBRTSDSDOXTEU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-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-(1,3-dimethylpyrazol-4-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19265618) is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-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-(1,3-dimethylpyrazol-4-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-(1,3-dimethylpyrazol-4-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)c12.

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

The InChIKey is XFBRTSDSDOXTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N7O3S/c1-12-16(10-37(2)35-12)15-9-18(22(27)28)33-25-19(15)20(21(42-25)23(32)39)34-24(40)17-6-7-38(36-17)11-41-14-5-3-4-13(8-14)26(29,30)31/h3-10,22H,11H2,1-2H3,(H2,32,39)(H,34,40).

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 605.55 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19265618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).