acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine

C34H34Br2N10O5 — CID 158380623

About acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine

acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine (PubChem CID 158380623) has the molecular formula C34H34Br2N10O5 and a molecular weight of 822.52 g/mol. Its IUPAC name is acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine
• PubChem CID: 158380623
• Molecular Formula: C34H34Br2N10O5
• Molecular Weight: 822.52 g/mol
• Exact Mass: 820.11
• IUPAC Name: acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine
• SMILES: CC(=O)O.COCc1cccc(NC(=O)c2nn(C)c3ncc(Br)cc23)c1N.COCc1cccc2[nH]c(-c3nn(C)c4ncc(Br)cc34)nc12
• InChI: InChI=1S/C16H16BrN5O2.C16H14BrN5O.C2H4O2/c1-22-15-11(6-10(17)7-19-15)14(21-22)16(23)20-12-5-3-4-9(8-24-2)13(12)18;1-22-16-11(6-10(17)7-18-16)14(21-22)15-19-12-5-3-4-9(8-23-2)13(12)20-15;1-2(3)4/h3-7H,8,18H2,1-2H3,(H,20,23);3-7H,8H2,1-2H3,(H,19,20);1H3,(H,3,4)
• InChIKey: JRPBOKMBWAPYLC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.52
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine?

The IUPAC name of acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine (CID 158380623) is acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine.

What is the SMILES notation for acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine?

The canonical SMILES for acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine is CC(=O)O.COCc1cccc(NC(=O)c2nn(C)c3ncc(Br)cc23)c1N.COCc1cccc2[nH]c(-c3nn(C)c4ncc(Br)cc34)nc12.

What is the InChIKey of acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine?

The InChIKey is JRPBOKMBWAPYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2.C16H14BrN5O.C2H4O2/c1-22-15-11(6-10(17)7-19-15)14(21-22)16(23)20-12-5-3-4-9(8-24-2)13(12)18;1-22-16-11(6-10(17)7-18-16)14(21-22)15-19-12-5-3-4-9(8-23-2)13(12)20-15;1-2(3)4/h3-7H,8,18H2,1-2H3,(H,20,23);3-7H,8H2,1-2H3,(H,19,20);1H3,(H,3,4).

What are the key properties of acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine?

acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine has a molecular weight of 822.52 g/mol, XLogP of 6.22, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide;5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-1-methylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 158380623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).