(2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid

C88H66BrCl5F4N14O12 — CID 161158713

About (2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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 161158713) has the molecular formula C88H66BrCl5F4N14O12 and a molecular weight of 1844.74 g/mol. Its IUPAC name is (2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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: 161158713
• Molecular Formula: C88H66BrCl5F4N14O12
• Molecular Weight: 1844.74 g/mol
• Exact Mass: 1840.25
• IUPAC Name: (2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1F.O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Br)c1F.O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
• InChI: InChI=1S/C30H22Cl2F2N4O4.C29H22BrClFN5O4.C29H22Cl2FN5O4/c31-15-4-7-18-21(10-15)35-29(41)30(18)23(17-6-8-19(33)24(32)25(17)34)26-22(37(30)11-13-1-2-13)12-42-27-16-5-3-14(28(39)40)9-20(16)36-38(26)27;30-25-23(32)17(7-8-33-25)22-24-21(12-41-26-16-5-3-14(27(38)39)9-19(16)35-37(24)26)36(11-13-1-2-13)29(22)18-6-4-15(31)10-20(18)34-28(29)40;30-15-4-6-18-20(10-15)34-28(40)29(18)22(17-7-8-33-25(31)23(17)32)24-21(36(29)11-13-1-2-13)12-41-26-16-5-3-14(27(38)39)9-19(16)35-37(24)26/h3-10,13,22-23,26H,1-2,11-12H2,(H,35,41)(H,39,40);2*3-10,13,21-22,24H,1-2,11-12H2,(H,34,40)(H,38,39)/t22-,23-,26+,30+;2*21-,22-,24+,29+/m000/s1
• InChIKey: UPQIZFZQUARFRI-UGEZOQFSSA-N
• XLogP: 16.56
• TPSA: 315.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.74
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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 161158713) is (2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1F.O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Br)c1F.O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F.

What is the InChIKey of (2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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 UPQIZFZQUARFRI-UGEZOQFSSA-N. The full InChI is InChI=1S/C30H22Cl2F2N4O4.C29H22BrClFN5O4.C29H22Cl2FN5O4/c31-15-4-7-18-21(10-15)35-29(41)30(18)23(17-6-8-19(33)24(32)25(17)34)26-22(37(30)11-13-1-2-13)12-42-27-16-5-3-14(28(39)40)9-20(16)36-38(26)27;30-25-23(32)17(7-8-33-25)22-24-21(12-41-26-16-5-3-14(27(38)39)9-19(16)35-37(24)26)36(11-13-1-2-13)29(22)18-6-4-15(31)10-20(18)34-28(29)40;30-15-4-6-18-20(10-15)34-28(40)29(18)22(17-7-8-33-25(31)23(17)32)24-21(36(29)11-13-1-2-13)12-41-26-16-5-3-14(27(38)39)9-19(16)35-37(24)26/h3-10,13,22-23,26H,1-2,11-12H2,(H,35,41)(H,39,40);2*3-10,13,21-22,24H,1-2,11-12H2,(H,34,40)(H,38,39)/t22-,23-,26+,30+;2*21-,22-,24+,29+/m000/s1.

What are the key properties of (2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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 1844.74 g/mol, XLogP of 16.56, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'S,6'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-2,4-difluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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 161158713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).