3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H17ClF3N5O2S — CID 19538608

About 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19538608) has the molecular formula C22H17ClF3N5O2S and a molecular weight of 507.93 g/mol. Its IUPAC name is 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19538608
• Molecular Formula: C22H17ClF3N5O2S
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.07
• IUPAC Name: 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-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)C(C)n4cc(Cl)cn4)c23)cc1
• InChI: InChI=1S/C22H17ClF3N5O2S/c1-10-3-5-12(6-4-10)14-7-15(22(24,25)26)29-21-16(14)17(18(34-21)19(27)32)30-20(33)11(2)31-9-13(23)8-28-31/h3-9,11H,1-2H3,(H2,27,32)(H,30,33)
• InChIKey: OSYJEQQPJNWCMP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19538608) is 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-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)C(C)n4cc(Cl)cn4)c23)cc1.

What is the InChIKey of 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is OSYJEQQPJNWCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2S/c1-10-3-5-12(6-4-10)14-7-15(22(24,25)26)29-21-16(14)17(18(34-21)19(27)32)30-20(33)11(2)31-9-13(23)8-28-31/h3-9,11H,1-2H3,(H2,27,32)(H,30,33).

What are the key properties of 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 507.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19538608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).