3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C28H22F3N5O5S — CID 19455376

About 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19455376) has the molecular formula C28H22F3N5O5S and a molecular weight of 597.58 g/mol. Its IUPAC name is 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19455376
• Molecular Formula: C28H22F3N5O5S
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.13
• IUPAC Name: 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c34)o2)cc1
• InChI: InChI=1S/C28H22F3N5O5S/c1-13-19(11-33-36(13)3)18-10-21(28(29,30)31)34-27-22(18)23(24(42-27)25(32)38)35-26(39)20-9-8-17(41-20)12-40-16-6-4-15(5-7-16)14(2)37/h4-11H,12H2,1-3H3,(H2,32,38)(H,35,39)
• InChIKey: SIUTXEVLESXTTD-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 142.34 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	597.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19455376) is 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c34)o2)cc1.

What is the InChIKey of 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is SIUTXEVLESXTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O5S/c1-13-19(11-33-36(13)3)18-10-21(28(29,30)31)34-27-22(18)23(24(42-27)25(32)38)35-26(39)20-9-8-17(41-20)12-40-16-6-4-15(5-7-16)14(2)37/h4-11H,12H2,1-3H3,(H2,32,38)(H,35,39).

What are the key properties of 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 597.58 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19455376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).