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

C26H25N9O3 — CID 123384554

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

N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (PubChem CID 123384554) has the molecular formula C26H25N9O3 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-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-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• PubChem CID: 123384554
• Molecular Formula: C26H25N9O3
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• SMILES: O=C(Cn1cc2cc(NC(=O)c3cccc(-n4cnnc4)n3)ccc2n1)NCCNC(=O)C1=CCCC=C1
• InChI: InChI=1S/C26H25N9O3/c36-24(27-11-12-28-25(37)18-5-2-1-3-6-18)15-35-14-19-13-20(9-10-21(19)33-35)31-26(38)22-7-4-8-23(32-22)34-16-29-30-17-34/h2,4-10,13-14,16-17H,1,3,11-12,15H2,(H,27,36)(H,28,37)(H,31,38)
• InChIKey: PPMRYPBUCJIZLI-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 148.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1,2,4-triazol-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-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (CID 123384554) is N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-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-(1,2,4-triazol-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-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is O=C(Cn1cc2cc(NC(=O)c3cccc(-n4cnnc4)n3)ccc2n1)NCCNC(=O)C1=CCCC=C1.

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

The InChIKey is PPMRYPBUCJIZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O3/c36-24(27-11-12-28-25(37)18-5-2-1-3-6-18)15-35-14-19-13-20(9-10-21(19)33-35)31-26(38)22-7-4-8-23(32-22)34-16-29-30-17-34/h2,4-10,13-14,16-17H,1,3,11-12,15H2,(H,27,36)(H,28,37)(H,31,38).

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

N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 123384554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).