[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid

C24H27N6O6P — CID 170008731

About [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid

[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid (PubChem CID 170008731) has the molecular formula C24H27N6O6P and a molecular weight of 526.49 g/mol. Its IUPAC name is [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid.

Molecular Properties

• Compound Name: [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid
• PubChem CID: 170008731
• Molecular Formula: C24H27N6O6P
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.17
• IUPAC Name: [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOc1ccc(P(O)O)cc1
• InChI: InChI=1S/C24H27N6O6P/c1-4-30-19(11-14(2)28-30)23(32)27-24-26-18-12-15(22(25)31)13-20(35-3)21(18)29(24)9-10-36-16-5-7-17(8-6-16)37(33)34/h5-8,11-13,33-34H,4,9-10H2,1-3H3,(H2,25,31)(H,26,27,32)
• InChIKey: AAHXBMDXRBIBHP-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 166.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid?

The IUPAC name of [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid (CID 170008731) is [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid.

What is the SMILES notation for [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid?

The canonical SMILES for [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOc1ccc(P(O)O)cc1.

What is the InChIKey of [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid?

The InChIKey is AAHXBMDXRBIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N6O6P/c1-4-30-19(11-14(2)28-30)23(32)27-24-26-18-12-15(22(25)31)13-20(35-3)21(18)29(24)9-10-36-16-5-7-17(8-6-16)37(33)34/h5-8,11-13,33-34H,4,9-10H2,1-3H3,(H2,25,31)(H,26,27,32).

What are the key properties of [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid?

[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid has a molecular weight of 526.49 g/mol, XLogP of 1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid is sourced from PubChem (CID 170008731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).