(6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C19H13Cl2F3N6O3 — CID 142655956

About (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 142655956) has the molecular formula C19H13Cl2F3N6O3 and a molecular weight of 501.25 g/mol. Its IUPAC name is (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

• Compound Name: (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
• PubChem CID: 142655956
• Molecular Formula: C19H13Cl2F3N6O3
• Molecular Weight: 501.25 g/mol
• Exact Mass: 500.04
• IUPAC Name: (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
• SMILES: [N-]=[N+]=N[C@H]1CN2C(=O)N(c3cc(Cl)nc(Cl)c3)C(=O)[C@@]2(Cc2ccc(OC(F)(F)F)cc2)C1
• InChI: InChI=1S/C19H13Cl2F3N6O3/c20-14-5-12(6-15(21)26-14)30-16(31)18(8-11(27-28-25)9-29(18)17(30)32)7-10-1-3-13(4-2-10)33-19(22,23)24/h1-6,11H,7-9H2/t11-,18-/m1/s1
• InChIKey: HCMXWUBZPZWVHP-ADLMAVQZSA-N
• XLogP: 5.12
• TPSA: 111.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.25
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?

The IUPAC name of (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 142655956) is (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

What is the SMILES notation for (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?

The canonical SMILES for (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is [N-]=[N+]=N[C@H]1CN2C(=O)N(c3cc(Cl)nc(Cl)c3)C(=O)[C@@]2(Cc2ccc(OC(F)(F)F)cc2)C1.

What is the InChIKey of (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?

The InChIKey is HCMXWUBZPZWVHP-ADLMAVQZSA-N. The full InChI is InChI=1S/C19H13Cl2F3N6O3/c20-14-5-12(6-15(21)26-14)30-16(31)18(8-11(27-28-25)9-29(18)17(30)32)7-10-1-3-13(4-2-10)33-19(22,23)24/h1-6,11H,7-9H2/t11-,18-/m1/s1.

What are the key properties of (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?

(6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 501.25 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7aR)-6-azido-2-(2,6-dichloro-4-pyridinyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 142655956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).