N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide

C28H29IN4O3 — CID 165110690

About N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide

N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide (PubChem CID 165110690) has the molecular formula C28H29IN4O3 and a molecular weight of 596.47 g/mol. Its IUPAC name is N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide
• PubChem CID: 165110690
• Molecular Formula: C28H29IN4O3
• Molecular Weight: 596.47 g/mol
• Exact Mass: 596.13
• IUPAC Name: N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide
• SMILES: COc1ccc(Cn2nc(I)c3ccc(CC(=O)Cc4ccnc(C(=O)NC(C)(C)C)c4)cc32)cc1
• InChI: InChI=1S/C28H29IN4O3/c1-28(2,3)31-27(35)24-15-20(11-12-30-24)14-21(34)13-19-7-10-23-25(16-19)33(32-26(23)29)17-18-5-8-22(36-4)9-6-18/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,35)
• InChIKey: ZWXUUJWHHFSMJE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide?

The IUPAC name of N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide (CID 165110690) is N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide.

What is the SMILES notation for N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide?

The canonical SMILES for N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide is COc1ccc(Cn2nc(I)c3ccc(CC(=O)Cc4ccnc(C(=O)NC(C)(C)C)c4)cc32)cc1.

What is the InChIKey of N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide?

The InChIKey is ZWXUUJWHHFSMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29IN4O3/c1-28(2,3)31-27(35)24-15-20(11-12-30-24)14-21(34)13-19-7-10-23-25(16-19)33(32-26(23)29)17-18-5-8-22(36-4)9-6-18/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,35).

What are the key properties of N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide?

N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide has a molecular weight of 596.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[3-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-6-yl]-2-oxopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 165110690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).