6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C28H18ClF5N6O — CID 167577872

About 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167577872) has the molecular formula C28H18ClF5N6O and a molecular weight of 584.94 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167577872
• Molecular Formula: C28H18ClF5N6O
• Molecular Weight: 584.94 g/mol
• Exact Mass: 584.12
• IUPAC Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Cc1ccc(C2=C(F)N=C(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1C(F)(F)F
• InChI: InChI=1S/C28H18ClF5N6O/c1-12-2-4-15(25(30)24(12)28(32,33)34)19-10-20(36-27(19)31)26-18-9-17(18)22-6-13(7-23(41)40(22)26)16-8-14(29)3-5-21(16)39-11-35-37-38-39/h2-8,11,17-18,26H,9-10H2,1H3
• InChIKey: QJGPOANGQJSGLQ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.94
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167577872) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

What is the SMILES notation for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1ccc(C2=C(F)N=C(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1C(F)(F)F.

What is the InChIKey of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is QJGPOANGQJSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF5N6O/c1-12-2-4-15(25(30)24(12)28(32,33)34)19-10-20(36-27(19)31)26-18-9-17(18)22-6-13(7-23(41)40(22)26)16-8-14(29)3-5-21(16)39-11-35-37-38-39/h2-8,11,17-18,26H,9-10H2,1H3.

What are the key properties of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 584.94 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167577872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).