6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate

C46H50Cl2F2N8O6 — CID 160814428

About 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate

6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate (PubChem CID 160814428) has the molecular formula C46H50Cl2F2N8O6 and a molecular weight of 919.86 g/mol. Its IUPAC name is 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate.

Molecular Properties

• Compound Name: 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate
• PubChem CID: 160814428
• Molecular Formula: C46H50Cl2F2N8O6
• Molecular Weight: 919.86 g/mol
• Exact Mass: 918.32
• IUPAC Name: 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate
• SMILES: C.CCC#CCOC(=O)NC1CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(Cl)c1.CCC#CCOC(=O)n1ccnc1.Cn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2N
• InChI: InChI=1S/C21H21ClFN3O3.C15H15ClFN3O.C9H10N2O2.CH4/c1-3-4-5-10-29-21(28)25-18-9-7-14-15(18)12-26(2)19(14)20(27)24-13-6-8-17(23)16(22)11-13;1-20-7-10-9(3-5-13(10)18)14(20)15(21)19-8-2-4-12(17)11(16)6-8;1-2-3-4-7-13-9(12)11-6-5-10-8-11;/h6,8,11-12,18H,3,7,9-10H2,1-2H3,(H,24,27)(H,25,28);2,4,6-7,13H,3,5,18H2,1H3,(H,19,21);5-6,8H,2,7H2,1H3;1H4
• InChIKey: SESJMNVPUGBABG-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 176.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.86
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate?

The IUPAC name of 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate (CID 160814428) is 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate.

What is the SMILES notation for 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate?

The canonical SMILES for 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate is C.CCC#CCOC(=O)NC1CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(Cl)c1.CCC#CCOC(=O)n1ccnc1.Cn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2N.

What is the InChIKey of 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate?

The InChIKey is SESJMNVPUGBABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3.C15H15ClFN3O.C9H10N2O2.CH4/c1-3-4-5-10-29-21(28)25-18-9-7-14-15(18)12-26(2)19(14)20(27)24-13-6-8-17(23)16(22)11-13;1-20-7-10-9(3-5-13(10)18)14(20)15(21)19-8-2-4-12(17)11(16)6-8;1-2-3-4-7-13-9(12)11-6-5-10-8-11;/h6,8,11-12,18H,3,7,9-10H2,1-2H3,(H,24,27)(H,25,28);2,4,6-7,13H,3,5,18H2,1H3,(H,19,21);5-6,8H,2,7H2,1H3;1H4.

What are the key properties of 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate?

6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate has a molecular weight of 919.86 g/mol, XLogP of 9.13, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate is sourced from PubChem (CID 160814428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).