5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid

C27H27ClF2N4O7 — CID 170437891

About 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid

5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid (PubChem CID 170437891) has the molecular formula C27H27ClF2N4O7 and a molecular weight of 592.98 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid.

Molecular Properties

• Compound Name: 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid
• PubChem CID: 170437891
• Molecular Formula: C27H27ClF2N4O7
• Molecular Weight: 592.98 g/mol
• Exact Mass: 592.15
• IUPAC Name: 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid
• SMILES: COc1ccc([N+](=O)[O-])c(CCN(Cc2cc(F)ccc2Nc2cc(F)c(Cl)cc2C(=O)O)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H27ClF2N4O7/c1-27(2,3)41-26(37)33(10-9-21-23(34(38)39)7-8-24(32-21)40-4)14-15-11-16(29)5-6-20(15)31-22-13-19(30)18(28)12-17(22)25(35)36/h5-8,11-13,31H,9-10,14H2,1-4H3,(H,35,36)
• InChIKey: OMOXODLFSOSIJN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 144.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.98
LogP ≤ 5	6.35
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 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid?

The IUPAC name of 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid (CID 170437891) is 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid.

What is the SMILES notation for 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid?

The canonical SMILES for 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid is COc1ccc([N+](=O)[O-])c(CCN(Cc2cc(F)ccc2Nc2cc(F)c(Cl)cc2C(=O)O)C(=O)OC(C)(C)C)n1.

What is the InChIKey of 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid?

The InChIKey is OMOXODLFSOSIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O7/c1-27(2,3)41-26(37)33(10-9-21-23(34(38)39)7-8-24(32-21)40-4)14-15-11-16(29)5-6-20(15)31-22-13-19(30)18(28)12-17(22)25(35)36/h5-8,11-13,31H,9-10,14H2,1-4H3,(H,35,36).

What are the key properties of 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid?

5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid has a molecular weight of 592.98 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-fluoro-2-[4-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]benzoic acid is sourced from PubChem (CID 170437891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).