2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide

C33H21F3N8O3S2 — CID 144606788

About 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide

2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide (PubChem CID 144606788) has the molecular formula C33H21F3N8O3S2 and a molecular weight of 698.71 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide
• PubChem CID: 144606788
• Molecular Formula: C33H21F3N8O3S2
• Molecular Weight: 698.71 g/mol
• Exact Mass: 698.11
• IUPAC Name: 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide
• SMILES: Cn1nc(-c2cc(Cn3nc(-c4ccccn4)cc3-c3ccc(NC(=O)c4c(F)cc(F)cc4F)s3)ccn2)cc1-c1ccc([N+](=O)[O-])s1
• InChI: InChI=1S/C33H21F3N8O3S2/c1-42-26(28-6-8-31(49-28)44(46)47)15-25(40-42)23-12-18(9-11-38-23)17-43-27(16-24(41-43)22-4-2-3-10-37-22)29-5-7-30(48-29)39-33(45)32-20(35)13-19(34)14-21(32)36/h2-16H,17H2,1H3,(H,39,45)
• InChIKey: KYNOETBLKGNATL-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 133.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.71
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
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 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide?

The IUPAC name of 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide (CID 144606788) is 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide.

What is the SMILES notation for 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide?

The canonical SMILES for 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide is Cn1nc(-c2cc(Cn3nc(-c4ccccn4)cc3-c3ccc(NC(=O)c4c(F)cc(F)cc4F)s3)ccn2)cc1-c1ccc([N+](=O)[O-])s1.

What is the InChIKey of 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide?

The InChIKey is KYNOETBLKGNATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F3N8O3S2/c1-42-26(28-6-8-31(49-28)44(46)47)15-25(40-42)23-12-18(9-11-38-23)17-43-27(16-24(41-43)22-4-2-3-10-37-22)29-5-7-30(48-29)39-33(45)32-20(35)13-19(34)14-21(32)36/h2-16H,17H2,1H3,(H,39,45).

What are the key properties of 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide?

2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide has a molecular weight of 698.71 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-trifluoro-N-[5-[1-[[2-[1-methyl-5-(5-nitrothiophen-2-yl)pyrazol-3-yl]-4-pyridinyl]methyl]-3-pyridin-2-ylpyrazol-5-yl]thiophen-2-yl]benzamide is sourced from PubChem (CID 144606788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).