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

C25H16ClF3N8O — CID 167066731

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

2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167066731) has the molecular formula C25H16ClF3N8O and a molecular weight of 536.91 g/mol. Its IUPAC name is 2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167066731
• Molecular Formula: C25H16ClF3N8O
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.11
• IUPAC Name: 2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Nc1ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c(F)c1F
• InChI: InChI=1S/C25H16ClF3N8O/c26-11-1-4-17(36-9-31-34-35-36)13(7-11)10-5-18-14-8-15(14)23(37(18)19(38)6-10)25-32-22(24(29)33-25)12-2-3-16(30)21(28)20(12)27/h1-7,9,14-15,23H,8,30H2,(H,32,33)
• InChIKey: YOTMIHQLQFNDIS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.91
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167066731) is 2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

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

The canonical SMILES for 2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c(F)c1F.

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

The InChIKey is YOTMIHQLQFNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N8O/c26-11-1-4-17(36-9-31-34-35-36)13(7-11)10-5-18-14-8-15(14)23(37(18)19(38)6-10)25-32-22(24(29)33-25)12-2-3-16(30)21(28)20(12)27/h1-7,9,14-15,23H,8,30H2,(H,32,33).

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

2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 536.91 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167066731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).