3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C20H15ClF3N5O3S — CID 19534117

About 3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19534117) has the molecular formula C20H15ClF3N5O3S and a molecular weight of 497.89 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19534117
• Molecular Formula: C20H15ClF3N5O3S
• Molecular Weight: 497.89 g/mol
• Exact Mass: 497.05
• IUPAC Name: 3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccco4)c23)cc1Cl
• InChI: InChI=1S/C20H15ClF3N5O3S/c1-8-11(21)7-29(28-8)9(2)18(31)27-15-14-10(12-4-3-5-32-12)6-13(20(22,23)24)26-19(14)33-16(15)17(25)30/h3-7,9H,1-2H3,(H2,25,30)(H,27,31)
• InChIKey: OZJVWBNNWAOTPY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.89
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19534117) is 3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccco4)c23)cc1Cl.

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

The InChIKey is OZJVWBNNWAOTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3S/c1-8-11(21)7-29(28-8)9(2)18(31)27-15-14-10(12-4-3-5-32-12)6-13(20(22,23)24)26-19(14)33-16(15)17(25)30/h3-7,9H,1-2H3,(H2,25,30)(H,27,31).

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

3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 497.89 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19534117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).