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

C22H22F2N8O5S — CID 19558241

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19558241) has the molecular formula C22H22F2N8O5S and a molecular weight of 548.53 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19558241
• Molecular Formula: C22H22F2N8O5S
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.14
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc([N+](=O)[O-])c(OC)n4)c23)c1C
• InChI: InChI=1S/C22H22F2N8O5S/c1-4-31-10(2)12(8-26-31)11-7-13(19(23)24)27-22-16(11)17(18(38-22)20(25)34)28-15(33)5-6-30-9-14(32(35)36)21(29-30)37-3/h7-9,19H,4-6H2,1-3H3,(H2,25,34)(H,28,33)
• InChIKey: FAKUCYZVYBVXKK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 173.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19558241) is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc([N+](=O)[O-])c(OC)n4)c23)c1C.

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

The InChIKey is FAKUCYZVYBVXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O5S/c1-4-31-10(2)12(8-26-31)11-7-13(19(23)24)27-22-16(11)17(18(38-22)20(25)34)28-15(33)5-6-30-9-14(32(35)36)21(29-30)37-3/h7-9,19H,4-6H2,1-3H3,(H2,25,34)(H,28,33).

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19558241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).