(2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one

C36H35Cl2FN6O2 — CID 162671426

IUPAC(2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one
SMILESCc1c(C(=O)N2CCCCC2)ccn2c3c(nc12)[C@@H]1[C@H](CC3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
InChIInChI=1S/C36H35Cl2FN6O2/c1-19-22(34(46)43-14-3-2-4-15-43)12-16-44-27-10-9-26-28(31(27)42-33(19)44)29(23-11-13-40-32(38)30(23)39)36(45(26)18-20-5-6-20)24-8-7-21(37)17-25(24)41-35(36)47/h7-8,11-13,16-17,20,26,28-29H,2-6,9-10,14-15,18H2,1H3,(H,41,47)/t26-,28+,29-,36+/m0/s1
InChIKeyLGTQNNAQFSBIOI-KYGJZVIOSA-N
MW673.62 g/mol
LogP6.87
Rot. Bonds4

About (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one

(2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one (PubChem CID 162671426) has the molecular formula C36H35Cl2FN6O2 and a molecular weight of 673.62 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one.

Molecular Properties

Compound Name(2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one
PubChem CID162671426
Molecular FormulaC36H35Cl2FN6O2
Molecular Weight673.62 g/mol
Exact Mass672.22
IUPAC Name(2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one
SMILESCc1c(C(=O)N2CCCCC2)ccn2c3c(nc12)[C@@H]1[C@H](CC3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
InChIInChI=1S/C36H35Cl2FN6O2/c1-19-22(34(46)43-14-3-2-4-15-43)12-16-44-27-10-9-26-28(31(27)42-33(19)44)29(23-11-13-40-32(38)30(23)39)36(45(26)18-20-5-6-20)24-8-7-21(37)17-25(24)41-35(36)47/h7-8,11-13,16-17,20,26,28-29H,2-6,9-10,14-15,18H2,1H3,(H,41,47)/t26-,28+,29-,36+/m0/s1
InChIKeyLGTQNNAQFSBIOI-KYGJZVIOSA-N
XLogP6.87
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.62
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one?
The IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one (CID 162671426) is (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one.
What is the SMILES notation for (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one?
The canonical SMILES for (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one is Cc1c(C(=O)N2CCCCC2)ccn2c3c(nc12)[C@@H]1[C@H](CC3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F.
What is the InChIKey of (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one?
The InChIKey is LGTQNNAQFSBIOI-KYGJZVIOSA-N. The full InChI is InChI=1S/C36H35Cl2FN6O2/c1-19-22(34(46)43-14-3-2-4-15-43)12-16-44-27-10-9-26-28(31(27)42-33(19)44)29(23-11-13-40-32(38)30(23)39)36(45(26)18-20-5-6-20)24-8-7-21(37)17-25(24)41-35(36)47/h7-8,11-13,16-17,20,26,28-29H,2-6,9-10,14-15,18H2,1H3,(H,41,47)/t26-,28+,29-,36+/m0/s1.
What are the key properties of (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one?
(2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one has a molecular weight of 673.62 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'R,6'S)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-14'-methyl-13'-(piperidine-1-carbonyl)spiro[1H-indole-3,4'-5,10,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),11,13,15-tetraene]-2-one is sourced from PubChem (CID 162671426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).