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

C26H17Cl2FN8O3 — CID 167222560

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

1-[2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid (PubChem CID 167222560) has the molecular formula C26H17Cl2FN8O3 and a molecular weight of 579.38 g/mol. Its IUPAC name is 1-[2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid
• PubChem CID: 167222560
• Molecular Formula: C26H17Cl2FN8O3
• Molecular Weight: 579.38 g/mol
• Exact Mass: 578.08
• IUPAC Name: 1-[2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid
• SMILES: Nc1ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]c2Cl)c(F)n1
• InChI: InChI=1S/C26H17Cl2FN8O3/c27-11-1-3-17(36-9-16(26(39)40)34-35-36)13(7-11)10-5-18-14-8-15(14)22(37(18)20(38)6-10)25-32-21(23(28)33-25)12-2-4-19(30)31-24(12)29/h1-7,9,14-15,22H,8H2,(H2,30,31)(H,32,33)(H,39,40)
• InChIKey: ITWOLHMRKSTPJB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 157.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.38
LogP ≤ 5	4.31
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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid (CID 167222560) is 1-[2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylic acid is Nc1ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]c2Cl)c(F)n1.

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

The InChIKey is ITWOLHMRKSTPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2FN8O3/c27-11-1-3-17(36-9-16(26(39)40)34-35-36)13(7-11)10-5-18-14-8-15(14)22(37(18)20(38)6-10)25-32-21(23(28)33-25)12-2-4-19(30)31-24(12)29/h1-7,9,14-15,22H,8H2,(H2,30,31)(H,32,33)(H,39,40).

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

1-[2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-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 579.38 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)-5-chloro-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 167222560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).