1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

C27H27BrN8O3 — CID 142496277

About 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 142496277) has the molecular formula C27H27BrN8O3 and a molecular weight of 591.47 g/mol. Its IUPAC name is 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
• PubChem CID: 142496277
• Molecular Formula: C27H27BrN8O3
• Molecular Weight: 591.47 g/mol
• Exact Mass: 590.14
• IUPAC Name: 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
• SMILES: Cc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)NC2CCC(CC(=O)Nc3cccc(Br)n3)C2)cn1
• InChI: InChI=1S/C27H27BrN8O3/c1-15-30-12-18(13-31-15)17-6-8-21-20(11-17)26(27(29)39)35-36(21)14-25(38)32-19-7-5-16(9-19)10-24(37)34-23-4-2-3-22(28)33-23/h2-4,6,8,11-13,16,19H,5,7,9-10,14H2,1H3,(H2,29,39)(H,32,38)(H,33,34,37)
• InChIKey: GDSDSHJNEJKWKA-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 157.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	3.37
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-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

The IUPAC name of 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (CID 142496277) is 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

The canonical SMILES for 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)NC2CCC(CC(=O)Nc3cccc(Br)n3)C2)cn1.

What is the InChIKey of 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

The InChIKey is GDSDSHJNEJKWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN8O3/c1-15-30-12-18(13-31-15)17-6-8-21-20(11-17)26(27(29)39)35-36(21)14-25(38)32-19-7-5-16(9-19)10-24(37)34-23-4-2-3-22(28)33-23/h2-4,6,8,11-13,16,19H,5,7,9-10,14H2,1H3,(H2,29,39)(H,32,38)(H,33,34,37).

What are the key properties of 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 591.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 142496277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).