3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C23H17ClF5N5O2S — CID 19531942

About 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19531942) has the molecular formula C23H17ClF5N5O2S and a molecular weight of 557.93 g/mol. Its IUPAC name is 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19531942
• Molecular Formula: C23H17ClF5N5O2S
• Molecular Weight: 557.93 g/mol
• Exact Mass: 557.07
• IUPAC Name: 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccccc3)c12
• InChI: InChI=1S/C23H17ClF5N5O2S/c1-9-15(24)18(23(27,28)29)33-34(9)10(2)21(36)32-16-14-12(11-6-4-3-5-7-11)8-13(19(25)26)31-22(14)37-17(16)20(30)35/h3-8,10,19H,1-2H3,(H2,30,35)(H,32,36)
• InChIKey: LRVHVFHOKWBBIZ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19531942) is 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccccc3)c12.

What is the InChIKey of 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is LRVHVFHOKWBBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N5O2S/c1-9-15(24)18(23(27,28)29)33-34(9)10(2)21(36)32-16-14-12(11-6-4-3-5-7-11)8-13(19(25)26)31-22(14)37-17(16)20(30)35/h3-8,10,19H,1-2H3,(H2,30,35)(H,32,36).

What are the key properties of 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 557.93 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19531942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).