3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C24H21ClF3N5O2S — CID 19568677

About 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19568677) has the molecular formula C24H21ClF3N5O2S and a molecular weight of 535.98 g/mol. Its IUPAC name is 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19568677
• Molecular Formula: C24H21ClF3N5O2S
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.11
• IUPAC Name: 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(CC(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccccc4)c23)c(C)c1Cl
• InChI: InChI=1S/C24H21ClF3N5O2S/c1-11(10-33-13(3)18(25)12(2)32-33)22(35)31-19-17-15(14-7-5-4-6-8-14)9-16(24(26,27)28)30-23(17)36-20(19)21(29)34/h4-9,11H,10H2,1-3H3,(H2,29,34)(H,31,35)
• InChIKey: ULFOBBCCRJLGDE-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19568677) is 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(CC(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccccc4)c23)c(C)c1Cl.

What is the InChIKey of 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is ULFOBBCCRJLGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2S/c1-11(10-33-13(3)18(25)12(2)32-33)22(35)31-19-17-15(14-7-5-4-6-8-14)9-16(24(26,27)28)30-23(17)36-20(19)21(29)34/h4-9,11H,10H2,1-3H3,(H2,29,34)(H,31,35).

What are the key properties of 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 535.98 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19568677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).