(2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

C24H23BrClN5O3 — CID 138601874

About (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

(2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (PubChem CID 138601874) has the molecular formula C24H23BrClN5O3 and a molecular weight of 544.84 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
• PubChem CID: 138601874
• Molecular Formula: C24H23BrClN5O3
• Molecular Weight: 544.84 g/mol
• Exact Mass: 543.07
• IUPAC Name: (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Cl)n3)C[C@@H]3CCC[C@@H]32)c2ccc(Br)cc12
• InChI: InChI=1S/C24H23BrClN5O3/c1-13(32)23-16-11-15(25)8-9-18(16)30(29-23)12-22(33)31-17-5-2-4-14(17)10-19(31)24(34)28-21-7-3-6-20(26)27-21/h3,6-9,11,14,17,19H,2,4-5,10,12H2,1H3,(H,27,28,34)/t14-,17-,19-/m0/s1
• InChIKey: ZFIJEDIWMXGDAI-FNHZYXHNSA-N
• XLogP: 4.46
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.84
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
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 (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?

The IUPAC name of (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (CID 138601874) is (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.

What is the SMILES notation for (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?

The canonical SMILES for (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Cl)n3)C[C@@H]3CCC[C@@H]32)c2ccc(Br)cc12.

What is the InChIKey of (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?

The InChIKey is ZFIJEDIWMXGDAI-FNHZYXHNSA-N. The full InChI is InChI=1S/C24H23BrClN5O3/c1-13(32)23-16-11-15(25)8-9-18(16)30(29-23)12-22(33)31-17-5-2-4-14(17)10-19(31)24(34)28-21-7-3-6-20(26)27-21/h3,6-9,11,14,17,19H,2,4-5,10,12H2,1H3,(H,27,28,34)/t14-,17-,19-/m0/s1.

What are the key properties of (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?

(2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 544.84 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 138601874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).