4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile

C26H16ClFN8O — CID 167066969

About 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile

4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile (PubChem CID 167066969) has the molecular formula C26H16ClFN8O and a molecular weight of 510.92 g/mol. Its IUPAC name is 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
• PubChem CID: 167066969
• Molecular Formula: C26H16ClFN8O
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.11
• IUPAC Name: 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cnc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1F
• InChI: InChI=1S/C26H16ClFN8O/c27-16-3-4-22(35-12-31-33-34-35)17(8-16)15-6-23-18-9-19(18)25(36(23)24(37)7-15)26-30-11-21(32-26)13-1-2-14(10-29)20(28)5-13/h1-8,11-12,18-19,25H,9H2,(H,30,32)
• InChIKey: YZVHQACTEYIECI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 118.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile (CID 167066969) is 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cnc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1F.

What is the InChIKey of 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile?

The InChIKey is YZVHQACTEYIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClFN8O/c27-16-3-4-22(35-12-31-33-34-35)17(8-16)15-6-23-18-9-19(18)25(36(23)24(37)7-15)26-30-11-21(32-26)13-1-2-14(10-29)20(28)5-13/h1-8,11-12,18-19,25H,9H2,(H,30,32).

What are the key properties of 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile?

4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 510.92 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 167066969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).