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

C22H22F2N8O4S — CID 19515859

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

6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19515859) has the molecular formula C22H22F2N8O4S and a molecular weight of 532.53 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19515859
• Molecular Formula: C22H22F2N8O4S
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.15
• IUPAC Name: 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)c23)c1C
• InChI: InChI=1S/C22H22F2N8O4S/c1-5-30-10(3)13(7-26-30)12-6-14(20(23)24)27-22-16(12)17(19(37-22)21(25)34)28-15(33)8-31-11(4)18(32(35)36)9(2)29-31/h6-7,20H,5,8H2,1-4H3,(H2,25,34)(H,28,33)
• InChIKey: BRTNMMDEQQGRMH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19515859) is 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)c23)c1C.

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

The InChIKey is BRTNMMDEQQGRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O4S/c1-5-30-10(3)13(7-26-30)12-6-14(20(23)24)27-22-16(12)17(19(37-22)21(25)34)28-15(33)8-31-11(4)18(32(35)36)9(2)29-31/h6-7,20H,5,8H2,1-4H3,(H2,25,34)(H,28,33).

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

6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19515859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).