3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C26H16Cl2F3N5O2S — CID 19510140

About 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19510140) has the molecular formula C26H16Cl2F3N5O2S and a molecular weight of 590.41 g/mol. Its IUPAC name is 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19510140
• Molecular Formula: C26H16Cl2F3N5O2S
• Molecular Weight: 590.41 g/mol
• Exact Mass: 589.04
• IUPAC Name: 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(-c5ccc(Cl)cc5Cl)n[nH]4)c23)cc1
• InChI: InChI=1S/C26H16Cl2F3N5O2S/c1-11-2-4-12(5-3-11)15-9-19(26(29,30)31)33-25-20(15)21(22(39-25)23(32)37)34-24(38)18-10-17(35-36-18)14-7-6-13(27)8-16(14)28/h2-10H,1H3,(H2,32,37)(H,34,38)(H,35,36)
• InChIKey: OSCGFSSZRMPNLD-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.41
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19510140) is 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(-c5ccc(Cl)cc5Cl)n[nH]4)c23)cc1.

What is the InChIKey of 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is OSCGFSSZRMPNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F3N5O2S/c1-11-2-4-12(5-3-11)15-9-19(26(29,30)31)33-25-20(15)21(22(39-25)23(32)37)34-24(38)18-10-17(35-36-18)14-7-6-13(27)8-16(14)28/h2-10H,1H3,(H2,32,37)(H,34,38)(H,35,36).

What are the key properties of 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 590.41 g/mol, XLogP of 7.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19510140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).