(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid

C29H22Cl2FN5O4 — CID 130376477

About (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid

(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid (PubChem CID 130376477) has the molecular formula C29H22Cl2FN5O4 and a molecular weight of 594.43 g/mol. Its IUPAC name is (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid.

Molecular Properties

• Compound Name: (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid
• PubChem CID: 130376477
• Molecular Formula: C29H22Cl2FN5O4
• Molecular Weight: 594.43 g/mol
• Exact Mass: 593.10
• IUPAC Name: (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid
• SMILES: O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C29H22Cl2FN5O4/c30-18-3-1-2-16(23(18)32)22-24-20(12-41-26-15-7-6-14(27(38)39)10-19(15)35-37(24)26)36(11-13-4-5-13)29(22)17-8-9-21(31)33-25(17)34-28(29)40/h1-3,6-10,13,20,22,24H,4-5,11-12H2,(H,38,39)(H,33,34,40)/t20-,22-,24+,29+/m0/s1
• InChIKey: ILAHEWONKXXSHQ-YMFUCMRSSA-N
• XLogP: 5.23
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.43
LogP ≤ 5	5.23
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'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid?

The IUPAC name of (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid (CID 130376477) is (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid.

What is the SMILES notation for (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid?

The canonical SMILES for (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid is O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid?

The InChIKey is ILAHEWONKXXSHQ-YMFUCMRSSA-N. The full InChI is InChI=1S/C29H22Cl2FN5O4/c30-18-3-1-2-16(23(18)32)22-24-20(12-41-26-15-7-6-14(27(38)39)10-19(15)35-37(24)26)36(11-13-4-5-13)29(22)17-8-9-21(31)33-25(17)34-28(29)40/h1-3,6-10,13,20,22,24H,4-5,11-12H2,(H,38,39)(H,33,34,40)/t20-,22-,24+,29+/m0/s1.

What are the key properties of (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid?

(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid has a molecular weight of 594.43 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid is sourced from PubChem (CID 130376477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).