5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C24H15ClF3N9O — CID 167066552

About 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167066552) has the molecular formula C24H15ClF3N9O and a molecular weight of 537.89 g/mol. Its IUPAC name is 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

• Compound Name: 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• PubChem CID: 167066552
• Molecular Formula: C24H15ClF3N9O
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.10
• IUPAC Name: 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• SMILES: Nc1ccc(-c2nc(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c(F)c1F
• InChI: InChI=1S/C24H15ClF3N9O/c25-9-1-4-16(36-8-30-34-35-36)13(5-9)15-7-17(38)37-21(11-6-12(11)24(37)31-15)23-32-20(22(28)33-23)10-2-3-14(29)19(27)18(10)26/h1-5,7-8,11-12,21H,6,29H2,(H,32,33)
• InChIKey: IIOXFCLGMTVTQG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The IUPAC name of 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167066552) is 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

What is the SMILES notation for 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The canonical SMILES for 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is Nc1ccc(-c2nc(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c(F)c1F.

What is the InChIKey of 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The InChIKey is IIOXFCLGMTVTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N9O/c25-9-1-4-16(36-8-30-34-35-36)13(5-9)15-7-17(38)37-21(11-6-12(11)24(37)31-15)23-32-20(22(28)33-23)10-2-3-14(29)19(27)18(10)26/h1-5,7-8,11-12,21H,6,29H2,(H,32,33).

What are the key properties of 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 537.89 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167066552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).