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

C21H15ClF3N5O2S — CID 19538604

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

3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19538604) has the molecular formula C21H15ClF3N5O2S and a molecular weight of 493.90 g/mol. Its IUPAC name is 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19538604
• Molecular Formula: C21H15ClF3N5O2S
• Molecular Weight: 493.90 g/mol
• Exact Mass: 493.06
• IUPAC Name: 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(C(=O)Nc1c(C(N)=O)sc2nc(C(F)(F)F)cc(-c3ccccc3)c12)n1cc(Cl)cn1
• InChI: InChI=1S/C21H15ClF3N5O2S/c1-10(30-9-12(22)8-27-30)19(32)29-16-15-13(11-5-3-2-4-6-11)7-14(21(23,24)25)28-20(15)33-17(16)18(26)31/h2-10H,1H3,(H2,26,31)(H,29,32)
• InChIKey: HPODOMZULOIXGE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.90
LogP ≤ 5	5.13
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-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19538604) is 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CC(C(=O)Nc1c(C(N)=O)sc2nc(C(F)(F)F)cc(-c3ccccc3)c12)n1cc(Cl)cn1.

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

The InChIKey is HPODOMZULOIXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2S/c1-10(30-9-12(22)8-27-30)19(32)29-16-15-13(11-5-3-2-4-6-11)7-14(21(23,24)25)28-20(15)33-17(16)18(26)31/h2-10H,1H3,(H2,26,31)(H,29,32).

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

3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 493.90 g/mol, XLogP of 5.13, 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-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19538604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).