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

C23H20ClF6N7O2S — CID 19535939

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

3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19535939) has the molecular formula C23H20ClF6N7O2S and a molecular weight of 607.97 g/mol. Its IUPAC name is 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19535939
• Molecular Formula: C23H20ClF6N7O2S
• Molecular Weight: 607.97 g/mol
• Exact Mass: 607.10
• IUPAC Name: 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4nc(C(F)F)c(Cl)c4C(F)F)c23)c(C)n1
• InChI: InChI=1S/C23H20ClF6N7O2S/c1-4-36-6-10(7(2)34-36)9-5-11(18(25)26)32-23-12(9)14(17(40-23)21(31)38)33-22(39)8(3)37-16(20(29)30)13(24)15(35-37)19(27)28/h5-6,8,18-20H,4H2,1-3H3,(H2,31,38)(H,33,39)
• InChIKey: NGEOYWSLECCQTE-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.97
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19535939) is 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)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]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4nc(C(F)F)c(Cl)c4C(F)F)c23)c(C)n1.

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

The InChIKey is NGEOYWSLECCQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N7O2S/c1-4-36-6-10(7(2)34-36)9-5-11(18(25)26)32-23-12(9)14(17(40-23)21(31)38)33-22(39)8(3)37-16(20(29)30)13(24)15(35-37)19(27)28/h5-6,8,18-20H,4H2,1-3H3,(H2,31,38)(H,33,39).

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

3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 607.97 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19535939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).