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

C28H30N8O3 — CID 123947279

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

N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide (PubChem CID 123947279) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide
• PubChem CID: 123947279
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide
• SMILES: Cn1nccc1C1=CCCC(C(=O)Nc2ccc3nn(CC(=O)NCCNC(=O)C4=CCCC=C4)cc3c2)=N1
• InChI: InChI=1S/C28H30N8O3/c1-35-25(12-13-31-35)23-8-5-9-24(33-23)28(39)32-21-10-11-22-20(16-21)17-36(34-22)18-26(37)29-14-15-30-27(38)19-6-3-2-4-7-19/h3,6-8,10-13,16-17H,2,4-5,9,14-15,18H2,1H3,(H,29,37)(H,30,38)(H,32,39)
• InChIKey: PSDXLNUZSSIJQP-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.49
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-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide?

The IUPAC name of N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide (CID 123947279) is N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-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-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide is Cn1nccc1C1=CCCC(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-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide?

The InChIKey is PSDXLNUZSSIJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-35-25(12-13-31-35)23-8-5-9-24(33-23)28(39)32-21-10-11-22-20(16-21)17-36(34-22)18-26(37)29-14-15-30-27(38)19-6-3-2-4-7-19/h3,6-8,10-13,16-17H,2,4-5,9,14-15,18H2,1H3,(H,29,37)(H,30,38)(H,32,39).

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

N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 2.49, 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-(2-methylpyrazol-3-yl)-3,4-dihydropyridine-2-carboxamide is sourced from PubChem (CID 123947279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).