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

C27H18Cl2FN7O3 — CID 167632545

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

1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid (PubChem CID 167632545) has the molecular formula C27H18Cl2FN7O3 and a molecular weight of 578.39 g/mol. Its IUPAC name is 1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid
• PubChem CID: 167632545
• Molecular Formula: C27H18Cl2FN7O3
• Molecular Weight: 578.39 g/mol
• Exact Mass: 577.08
• IUPAC Name: 1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid
• SMILES: Cc1ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]c2Cl)c(F)n1
• InChI: InChI=1S/C27H18Cl2FN7O3/c1-11-2-4-14(25(30)31-11)22-24(29)33-26(32-22)23-17-9-16(17)20-6-12(7-21(38)37(20)23)15-8-13(28)3-5-19(15)36-10-18(27(39)40)34-35-36/h2-8,10,16-17,23H,9H2,1H3,(H,32,33)(H,39,40)
• InChIKey: JRQFDDUKJOEWAU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid (CID 167632545) is 1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid.

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

The canonical SMILES for 1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid is Cc1ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cc(C(=O)O)nn5)cc(=O)n43)[nH]c2Cl)c(F)n1.

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

The InChIKey is JRQFDDUKJOEWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2FN7O3/c1-11-2-4-14(25(30)31-11)22-24(29)33-26(32-22)23-17-9-16(17)20-6-12(7-21(38)37(20)23)15-8-13(28)3-5-19(15)36-10-18(27(39)40)34-35-36/h2-8,10,16-17,23H,9H2,1H3,(H,32,33)(H,39,40).

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

1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid has a molecular weight of 578.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-[2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 167632545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).