1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide

C23H23BrN6O3 — CID 129217075

About 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129217075) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 129217075
• Molecular Formula: C23H23BrN6O3
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.10
• IUPAC Name: 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@H]3CCC[C@@H]32)c2ccccc12
• InChI: InChI=1S/C23H23BrN6O3/c24-18-9-4-10-19(26-18)27-23(33)17-11-13-5-3-8-15(13)30(17)20(31)12-29-16-7-2-1-6-14(16)21(28-29)22(25)32/h1-2,4,6-7,9-10,13,15,17H,3,5,8,11-12H2,(H2,25,32)(H,26,27,33)/t13-,15-,17-/m0/s1
• InChIKey: VIJCPYURVHOSDG-QRTARXTBSA-N
• XLogP: 2.70
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129217075) is 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@H]3CCC[C@@H]32)c2ccccc12.

What is the InChIKey of 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is VIJCPYURVHOSDG-QRTARXTBSA-N. The full InChI is InChI=1S/C23H23BrN6O3/c24-18-9-4-10-19(26-18)27-23(33)17-11-13-5-3-8-15(13)30(17)20(31)12-29-16-7-2-1-6-14(16)21(28-29)22(25)32/h1-2,4,6-7,9-10,13,15,17H,3,5,8,11-12H2,(H2,25,32)(H,26,27,33)/t13-,15-,17-/m0/s1.

What are the key properties of 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 511.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129217075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).