(2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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

C25H16ClF3N8O — CID 167655863

About (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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

(2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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 167655863) has the molecular formula C25H16ClF3N8O and a molecular weight of 536.91 g/mol. Its IUPAC name is (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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: (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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: 167655863
• Molecular Formula: C25H16ClF3N8O
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.11
• IUPAC Name: (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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(C2=C(F)N=C([C@@H]3[C@H]4C[C@H]4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1F
• InChI: InChI=1S/C25H16ClF3N8O/c26-10-1-4-19(36-9-31-34-35-36)15(5-10)17-8-20(38)37-23(12-6-14(12)25(37)33-17)18-7-13(24(29)32-18)11-2-3-16(30)22(28)21(11)27/h1-5,8-9,12,14,23H,6-7,30H2/t12-,14+,23-/m0/s1
• InChIKey: ZLSIUZNFNSHENT-ZSDPLGQISA-N
• XLogP: 4.24
• TPSA: 116.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• 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	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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 (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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 167655863) is (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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 (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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 (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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(C2=C(F)N=C([C@@H]3[C@H]4C[C@H]4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1F.

What is the InChIKey of (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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 ZLSIUZNFNSHENT-ZSDPLGQISA-N. The full InChI is InChI=1S/C25H16ClF3N8O/c26-10-1-4-19(36-9-31-34-35-36)15(5-10)17-8-20(38)37-23(12-6-14(12)25(37)33-17)18-7-13(24(29)32-18)11-2-3-16(30)22(28)21(11)27/h1-5,8-9,12,14,23H,6-7,30H2/t12-,14+,23-/m0/s1.

What are the key properties of (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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?

(2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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 536.91 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-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 167655863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).