1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid

C26H18ClFN8O3 — CID 167066920

About 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid

1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid (PubChem CID 167066920) has the molecular formula C26H18ClFN8O3 and a molecular weight of 544.93 g/mol. Its IUPAC name is 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid
• PubChem CID: 167066920
• Molecular Formula: C26H18ClFN8O3
• Molecular Weight: 544.93 g/mol
• Exact Mass: 544.12
• IUPAC Name: 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid
• SMILES: Nc1ccc(-c2cnc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]2)c(F)n1
• InChI: InChI=1S/C26H18ClFN8O3/c27-12-1-3-19(35-10-18(26(38)39)33-34-35)14(7-12)11-5-20-15-8-16(15)23(36(20)22(37)6-11)25-30-9-17(31-25)13-2-4-21(29)32-24(13)28/h1-7,9-10,15-16,23H,8H2,(H2,29,32)(H,30,31)(H,38,39)
• InChIKey: GDARHOMNAASEAT-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 157.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.93
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid?

The IUPAC name of 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid (CID 167066920) is 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid?

The canonical SMILES for 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid is Nc1ccc(-c2cnc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]2)c(F)n1.

What is the InChIKey of 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid?

The InChIKey is GDARHOMNAASEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN8O3/c27-12-1-3-19(35-10-18(26(38)39)33-34-35)14(7-12)11-5-20-15-8-16(15)23(36(20)22(37)6-11)25-30-9-17(31-25)13-2-4-21(29)32-24(13)28/h1-7,9-10,15-16,23H,8H2,(H2,29,32)(H,30,31)(H,38,39).

What are the key properties of 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid?

1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid has a molecular weight of 544.93 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 167066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).