1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide

C26H29ClN8O4 — CID 158087784

About 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide

1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide (PubChem CID 158087784) has the molecular formula C26H29ClN8O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide
• PubChem CID: 158087784
• Molecular Formula: C26H29ClN8O4
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(Cl)n2)C2CC2)c2ccc(CC(=O)N3CCNCC3)cc12
• InChI: InChI=1S/C26H29ClN8O4/c27-20-2-1-3-21(30-20)31-22(36)14-34(17-5-6-17)24(38)15-35-19-7-4-16(12-18(19)25(32-35)26(28)39)13-23(37)33-10-8-29-9-11-33/h1-4,7,12,17,29H,5-6,8-11,13-15H2,(H2,28,39)(H,30,31,36)
• InChIKey: FNSLTYFEHDNGFC-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 155.55 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	553.02
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide?

The IUPAC name of 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide (CID 158087784) is 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide?

The canonical SMILES for 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(Cl)n2)C2CC2)c2ccc(CC(=O)N3CCNCC3)cc12.

What is the InChIKey of 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide?

The InChIKey is FNSLTYFEHDNGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O4/c27-20-2-1-3-21(30-20)31-22(36)14-34(17-5-6-17)24(38)15-35-19-7-4-16(12-18(19)25(32-35)26(28)39)13-23(37)33-10-8-29-9-11-33/h1-4,7,12,17,29H,5-6,8-11,13-15H2,(H2,28,39)(H,30,31,36).

What are the key properties of 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide?

1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide has a molecular weight of 553.02 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(2-oxo-2-piperazin-1-ylethyl)indazole-3-carboxamide is sourced from PubChem (CID 158087784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).