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

C27H25ClN8O3 — CID 123449759

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

6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide (PubChem CID 123449759) has the molecular formula C27H25ClN8O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is 6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide
• PubChem CID: 123449759
• Molecular Formula: C27H25ClN8O3
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.17
• IUPAC Name: 6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide
• SMILES: O=C(Cn1cc2cc(NC(=O)c3cccc(-n4cc(Cl)cn4)n3)ccc2n1)NCCNC(=O)C1=CCCC=C1
• InChI: InChI=1S/C27H25ClN8O3/c28-20-14-31-36(16-20)24-8-4-7-23(33-24)27(39)32-21-9-10-22-19(13-21)15-35(34-22)17-25(37)29-11-12-30-26(38)18-5-2-1-3-6-18/h2,4-10,13-16H,1,3,11-12,17H2,(H,29,37)(H,30,38)(H,32,39)
• InChIKey: BAOTYLGFYCFHRY-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 135.83 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	545.00
LogP ≤ 5	3.03
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 6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide?

The IUPAC name of 6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide (CID 123449759) is 6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide is O=C(Cn1cc2cc(NC(=O)c3cccc(-n4cc(Cl)cn4)n3)ccc2n1)NCCNC(=O)C1=CCCC=C1.

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

The InChIKey is BAOTYLGFYCFHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O3/c28-20-14-31-36(16-20)24-8-4-7-23(33-24)27(39)32-21-9-10-22-19(13-21)15-35(34-22)17-25(37)29-11-12-30-26(38)18-5-2-1-3-6-18/h2,4-10,13-16H,1,3,11-12,17H2,(H,29,37)(H,30,38)(H,32,39).

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

6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide has a molecular weight of 545.00 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chloropyrazol-1-yl)-N-[2-[2-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethylamino]-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123449759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).