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

C22H22ClF2N7O2S — CID 19538010

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

3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19538010) has the molecular formula C22H22ClF2N7O2S and a molecular weight of 521.98 g/mol. Its IUPAC name is 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19538010
• Molecular Formula: C22H22ClF2N7O2S
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.12
• IUPAC Name: 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)C(C)n3nc(C)c(Cl)c3C)c12
• InChI: InChI=1S/C22H22ClF2N7O2S/c1-8-13(7-31(5)29-8)12-6-14(19(24)25)27-22-15(12)17(18(35-22)20(26)33)28-21(34)11(4)32-10(3)16(23)9(2)30-32/h6-7,11,19H,1-5H3,(H2,26,33)(H,28,34)
• InChIKey: AHPBSXPIAVEXQG-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.71
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-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19538010) is 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)C(C)n3nc(C)c(Cl)c3C)c12.

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

The InChIKey is AHPBSXPIAVEXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2S/c1-8-13(7-31(5)29-8)12-6-14(19(24)25)27-22-15(12)17(18(35-22)20(26)33)28-21(34)11(4)32-10(3)16(23)9(2)30-32/h6-7,11,19H,1-5H3,(H2,26,33)(H,28,34).

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

3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 521.98 g/mol, XLogP of 4.71, 6 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-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19538010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).