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

C17H13F5N6O4S — CID 19529109

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

3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19529109) has the molecular formula C17H13F5N6O4S and a molecular weight of 492.39 g/mol. Its IUPAC name is 3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19529109
• Molecular Formula: C17H13F5N6O4S
• Molecular Weight: 492.39 g/mol
• Exact Mass: 492.06
• IUPAC Name: 3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)Cn3nc(C(F)F)c([N+](=O)[O-])c3C)c12
• InChI: InChI=1S/C17H13F5N6O4S/c1-5-3-7(17(20,21)22)24-16-9(5)10(13(33-16)15(23)30)25-8(29)4-27-6(2)12(28(31)32)11(26-27)14(18)19/h3,14H,4H2,1-2H3,(H2,23,30)(H,25,29)
• InChIKey: KIFGLWDTQGBDSI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.39
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19529109) is 3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)Cn3nc(C(F)F)c([N+](=O)[O-])c3C)c12.

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

The InChIKey is KIFGLWDTQGBDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N6O4S/c1-5-3-7(17(20,21)22)24-16-9(5)10(13(33-16)15(23)30)25-8(29)4-27-6(2)12(28(31)32)11(26-27)14(18)19/h3,14H,4H2,1-2H3,(H2,23,30)(H,25,29).

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

3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 492.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19529109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).