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

C22H17ClF3N5O2S — CID 19539644

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

3-[3-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19539644) has the molecular formula C22H17ClF3N5O2S and a molecular weight of 507.93 g/mol. Its IUPAC name is 3-[3-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19539644
• Molecular Formula: C22H17ClF3N5O2S
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.07
• IUPAC Name: 3-[3-(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)CCn4cc(Cl)cn4)c23)cc1
• InChI: InChI=1S/C22H17ClF3N5O2S/c1-11-2-4-12(5-3-11)14-8-15(22(24,25)26)29-21-17(14)18(19(34-21)20(27)33)30-16(32)6-7-31-10-13(23)9-28-31/h2-5,8-10H,6-7H2,1H3,(H2,27,33)(H,30,32)
• InChIKey: MQUBEJGSFXGWQX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19539644) is 3-[3-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[3-(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)CCn4cc(Cl)cn4)c23)cc1.

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

The InChIKey is MQUBEJGSFXGWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2S/c1-11-2-4-12(5-3-11)14-8-15(22(24,25)26)29-21-17(14)18(19(34-21)20(27)33)30-16(32)6-7-31-10-13(23)9-28-31/h2-5,8-10H,6-7H2,1H3,(H2,27,33)(H,30,32).

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

3-[3-(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 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19539644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).