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

C29H24F3N5O4S — CID 19448930

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

4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19448930) has the molecular formula C29H24F3N5O4S and a molecular weight of 595.60 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19448930
• Molecular Formula: C29H24F3N5O4S
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.15
• IUPAC Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: C=CCc1ccccc1OCc1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4cnn(C)c4C)c23)o1
• InChI: InChI=1S/C29H24F3N5O4S/c1-4-7-16-8-5-6-9-20(16)40-14-17-10-11-21(41-17)27(39)36-24-23-18(19-13-34-37(3)15(19)2)12-22(29(30,31)32)35-28(23)42-25(24)26(33)38/h4-6,8-13H,1,7,14H2,2-3H3,(H2,33,38)(H,36,39)
• InChIKey: NEKVONFXDHSEGY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 125.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19448930) is 4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is C=CCc1ccccc1OCc1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4cnn(C)c4C)c23)o1.

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

The InChIKey is NEKVONFXDHSEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O4S/c1-4-7-16-8-5-6-9-20(16)40-14-17-10-11-21(41-17)27(39)36-24-23-18(19-13-34-37(3)15(19)2)12-22(29(30,31)32)35-28(23)42-25(24)26(33)38/h4-6,8-13H,1,7,14H2,2-3H3,(H2,33,38)(H,36,39).

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

4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 595.60 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,5-dimethylpyrazol-4-yl)-3-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19448930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).