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

C20H17ClF2N8O4S — CID 19529533

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

3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19529533) has the molecular formula C20H17ClF2N8O4S and a molecular weight of 538.92 g/mol. Its IUPAC name is 3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19529533
• Molecular Formula: C20H17ClF2N8O4S
• Molecular Weight: 538.92 g/mol
• Exact Mass: 538.08
• IUPAC Name: 3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc([N+](=O)[O-])c(Cl)c4C)c23)cnn1C
• InChI: InChI=1S/C20H17ClF2N8O4S/c1-7-10(5-25-29(7)3)9-4-11(17(22)23)26-20-13(9)15(16(36-20)18(24)33)27-12(32)6-30-8(2)14(21)19(28-30)31(34)35/h4-5,17H,6H2,1-3H3,(H2,24,33)(H,27,32)
• InChIKey: DPXKHGCAYPITCP-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.92
LogP ≤ 5	3.75
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 3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19529533) is 3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc([N+](=O)[O-])c(Cl)c4C)c23)cnn1C.

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

The InChIKey is DPXKHGCAYPITCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N8O4S/c1-7-10(5-25-29(7)3)9-4-11(17(22)23)26-20-13(9)15(16(36-20)18(24)33)27-12(32)6-30-8(2)14(21)19(28-30)31(34)35/h4-5,17H,6H2,1-3H3,(H2,24,33)(H,27,32).

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

3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 538.92 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19529533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).