N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

C28H28N8O — CID 137049918

About N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 137049918) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 137049918
• Molecular Formula: C28H28N8O
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.24
• IUPAC Name: N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: [H]/N=C/C(c1ccccn1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=O)CC(C)C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C28H28N8O/c1-16(2)10-25(37)33-20-11-19(14-30-15-20)18-7-8-24-21(12-18)27(36-35-24)28-32-17(3)26(34-28)22(13-29)23-6-4-5-9-31-23/h4-9,11-16,22,29H,10H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)/b29-13+
• InChIKey: GNHOJTNGUZDEPY-VFLNYLIXSA-N
• XLogP: 5.48
• TPSA: 136.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 137049918) is N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is [H]/N=C/C(c1ccccn1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=O)CC(C)C)c4)cc23)[nH]c1C.

What is the InChIKey of N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is GNHOJTNGUZDEPY-VFLNYLIXSA-N. The full InChI is InChI=1S/C28H28N8O/c1-16(2)10-25(37)33-20-11-19(14-30-15-20)18-7-8-24-21(12-18)27(36-35-24)28-32-17(3)26(34-28)22(13-29)23-6-4-5-9-31-23/h4-9,11-16,22,29H,10H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)/b29-13+.

What are the key properties of N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 492.59 g/mol, XLogP of 5.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(2-imino-1-pyridin-2-ylethyl)-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 137049918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).