N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide

C27H28Cl2FN6O3+ — CID 123336494

About N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide

N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide (PubChem CID 123336494) has the molecular formula C27H28Cl2FN6O3+ and a molecular weight of 574.46 g/mol. Its IUPAC name is N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide
• PubChem CID: 123336494
• Molecular Formula: C27H28Cl2FN6O3+
• Molecular Weight: 574.46 g/mol
• Exact Mass: 573.16
• IUPAC Name: N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide
• SMILES: C[C@@H](Oc1cc(NC(=O)[N+]2(C(=O)c3ccccc3)CCN3CCCC3C2)nnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H27Cl2FN6O3/c1-16(23-19(28)9-10-20(30)24(23)29)39-21-14-22(33-34-25(21)31)32-27(38)36(26(37)17-6-3-2-4-7-17)13-12-35-11-5-8-18(35)15-36/h2-4,6-7,9-10,14,16,18H,5,8,11-13,15H2,1H3,(H2-,31,32,33,34,38)/p+1/t16-,18?,36?/m1/s1
• InChIKey: MWSGBEAPCDNZDC-YRJONXDPSA-O
• XLogP: 5.31
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide?

The IUPAC name of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide (CID 123336494) is N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide.

What is the SMILES notation for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide?

The canonical SMILES for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide is C[C@@H](Oc1cc(NC(=O)[N+]2(C(=O)c3ccccc3)CCN3CCCC3C2)nnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide?

The InChIKey is MWSGBEAPCDNZDC-YRJONXDPSA-O. The full InChI is InChI=1S/C27H27Cl2FN6O3/c1-16(23-19(28)9-10-20(30)24(23)29)39-21-14-22(33-34-25(21)31)32-27(38)36(26(37)17-6-3-2-4-7-17)13-12-35-11-5-8-18(35)15-36/h2-4,6-7,9-10,14,16,18H,5,8,11-13,15H2,1H3,(H2-,31,32,33,34,38)/p+1/t16-,18?,36?/m1/s1.

What are the key properties of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide?

N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide has a molecular weight of 574.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-2-benzoyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-2-carboxamide is sourced from PubChem (CID 123336494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).