(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid

C35H28Cl2FN5O4 — CID 129028630

About (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid

(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid (PubChem CID 129028630) has the molecular formula C35H28Cl2FN5O4 and a molecular weight of 672.54 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid.

Molecular Properties

• Compound Name: (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
• PubChem CID: 129028630
• Molecular Formula: C35H28Cl2FN5O4
• Molecular Weight: 672.54 g/mol
• Exact Mass: 671.15
• IUPAC Name: (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
• SMILES: CCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)O)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2nc(Cl)ccc23)c1
• InChI: InChI=1S/C35H28Cl2FN5O4/c1-2-47-20-6-3-5-18(15-20)17-43-26-13-14-42-25-11-9-19(33(44)45)16-24(25)39-32(42)28(26)29(21-7-4-8-23(36)30(21)38)35(43)22-10-12-27(37)40-31(22)41-34(35)46/h3-12,15-16,26,28-29H,2,13-14,17H2,1H3,(H,44,45)(H,40,41,46)/t26-,28+,29-,35+/m0/s1
• InChIKey: UMVNJUCFYCNWHI-BIQPUALYSA-N
• XLogP: 6.98
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.54
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?

The IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid (CID 129028630) is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid.

What is the SMILES notation for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?

The canonical SMILES for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid is CCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)O)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2nc(Cl)ccc23)c1.

What is the InChIKey of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?

The InChIKey is UMVNJUCFYCNWHI-BIQPUALYSA-N. The full InChI is InChI=1S/C35H28Cl2FN5O4/c1-2-47-20-6-3-5-18(15-20)17-43-26-13-14-42-25-11-9-19(33(44)45)16-24(25)39-32(42)28(26)29(21-7-4-8-23(36)30(21)38)35(43)22-10-12-27(37)40-31(22)41-34(35)46/h3-12,15-16,26,28-29H,2,13-14,17H2,1H3,(H,44,45)(H,40,41,46)/t26-,28+,29-,35+/m0/s1.

What are the key properties of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?

(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid has a molecular weight of 672.54 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid is sourced from PubChem (CID 129028630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).