[3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid

C22H25BFN7O3 — CID 140755647

About [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid

[3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755647) has the molecular formula C22H25BFN7O3 and a molecular weight of 465.30 g/mol. Its IUPAC name is [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 140755647
• Molecular Formula: C22H25BFN7O3
• Molecular Weight: 465.30 g/mol
• Exact Mass: 465.21
• IUPAC Name: [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
• SMILES: CC1Cc2c(C(N)=O)cc(F)cc2N1c1nc(NCc2cccc(B(O)O)c2)nc(N(C)C)n1
• InChI: InChI=1S/C22H25BFN7O3/c1-12-7-16-17(19(25)32)9-15(24)10-18(16)31(12)22-28-20(27-21(29-22)30(2)3)26-11-13-5-4-6-14(8-13)23(33)34/h4-6,8-10,12,33-34H,7,11H2,1-3H3,(H2,25,32)(H,26,27,28,29)
• InChIKey: NSJARSAGLZVXGC-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.30
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid (CID 140755647) is [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid is CC1Cc2c(C(N)=O)cc(F)cc2N1c1nc(NCc2cccc(B(O)O)c2)nc(N(C)C)n1.

What is the InChIKey of [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is NSJARSAGLZVXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BFN7O3/c1-12-7-16-17(19(25)32)9-15(24)10-18(16)31(12)22-28-20(27-21(29-22)30(2)3)26-11-13-5-4-6-14(8-13)23(33)34/h4-6,8-10,12,33-34H,7,11H2,1-3H3,(H2,25,32)(H,26,27,28,29).

What are the key properties of [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?

[3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 465.30 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[4-(4-carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).