N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide

C29H30N8O3 — CID 123659359

About N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide

N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 123659359) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide
• PubChem CID: 123659359
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cccc(C(=O)Nc2ccc3nn(CC(=O)NCCNC(=O)C4=CCCC=C4)cc3c2)n1
• InChI: InChI=1S/C29H30N8O3/c1-19-23(17-36(2)34-19)25-9-6-10-26(33-25)29(40)32-22-11-12-24-21(15-22)16-37(35-24)18-27(38)30-13-14-31-28(39)20-7-4-3-5-8-20/h4,6-12,15-17H,3,5,13-14,18H2,1-2H3,(H,30,38)(H,31,39)(H,32,40)
• InChIKey: XEFMIEIMDIKJMP-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 135.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide (CID 123659359) is N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide is Cc1nn(C)cc1-c1cccc(C(=O)Nc2ccc3nn(CC(=O)NCCNC(=O)C4=CCCC=C4)cc3c2)n1.

What is the InChIKey of N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide?

The InChIKey is XEFMIEIMDIKJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-19-23(17-36(2)34-19)25-9-6-10-26(33-25)29(40)32-22-11-12-24-21(15-22)16-37(35-24)18-27(38)30-13-14-31-28(39)20-7-4-3-5-8-20/h4,6-12,15-17H,3,5,13-14,18H2,1-2H3,(H,30,38)(H,31,39)(H,32,40).

What are the key properties of N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide?

N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,3-dimethylpyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 123659359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).