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

C23H15ClF7N5O2S — CID 19535866

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

3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19535866) has the molecular formula C23H15ClF7N5O2S and a molecular weight of 593.91 g/mol. Its IUPAC name is 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19535866
• Molecular Formula: C23H15ClF7N5O2S
• Molecular Weight: 593.91 g/mol
• Exact Mass: 593.05
• IUPAC Name: 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-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)n1nc(C(F)F)c(Cl)c1C(F)F
• InChI: InChI=1S/C23H15ClF7N5O2S/c1-8(36-16(19(27)28)13(24)15(35-36)18(25)26)21(38)34-14-12-10(9-5-3-2-4-6-9)7-11(23(29,30)31)33-22(12)39-17(14)20(32)37/h2-8,18-19H,1H3,(H2,32,37)(H,34,38)
• InChIKey: BPPPLWIOWQMGDV-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.91
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19535866) is 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-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)n1nc(C(F)F)c(Cl)c1C(F)F.

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

The InChIKey is BPPPLWIOWQMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF7N5O2S/c1-8(36-16(19(27)28)13(24)15(35-36)18(25)26)21(38)34-14-12-10(9-5-3-2-4-6-9)7-11(23(29,30)31)33-22(12)39-17(14)20(32)37/h2-8,18-19H,1H3,(H2,32,37)(H,34,38).

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

3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 593.91 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19535866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).