(3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one

C35H33Cl2FN6O2 — CID 129029175

IUPAC(3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one
SMILESCc1c(C(=O)N2CCCCC2)ccn2c3c(nc12)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
InChIInChI=1S/C35H33Cl2FN6O2/c1-18-21(33(45)42-12-3-2-4-13-42)10-14-43-26-16-25-27(30(26)41-32(18)43)28(22-9-11-39-31(37)29(22)38)35(44(25)17-19-5-6-19)23-8-7-20(36)15-24(23)40-34(35)46/h7-11,14-15,19,25,27-28H,2-6,12-13,16-17H2,1H3,(H,40,46)/t25-,27+,28-,35+/m0/s1
InChIKeyIPYNLJVDKFLGJX-AVHAMUGWSA-N
MW659.59 g/mol
LogP6.48
Rot. Bonds4

About (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one

(3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one (PubChem CID 129029175) has the molecular formula C35H33Cl2FN6O2 and a molecular weight of 659.59 g/mol. Its IUPAC name is (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one.

Molecular Properties

Compound Name(3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one
PubChem CID129029175
Molecular FormulaC35H33Cl2FN6O2
Molecular Weight659.59 g/mol
Exact Mass658.20
IUPAC Name(3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one
SMILESCc1c(C(=O)N2CCCCC2)ccn2c3c(nc12)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
InChIInChI=1S/C35H33Cl2FN6O2/c1-18-21(33(45)42-12-3-2-4-13-42)10-14-43-26-16-25-27(30(26)41-32(18)43)28(22-9-11-39-31(37)29(22)38)35(44(25)17-19-5-6-19)23-8-7-20(36)15-24(23)40-34(35)46/h7-11,14-15,19,25,27-28H,2-6,12-13,16-17H2,1H3,(H,40,46)/t25-,27+,28-,35+/m0/s1
InChIKeyIPYNLJVDKFLGJX-AVHAMUGWSA-N
XLogP6.48
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.59
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one?
The IUPAC name of (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one (CID 129029175) is (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one.
What is the SMILES notation for (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one?
The canonical SMILES for (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one is Cc1c(C(=O)N2CCCCC2)ccn2c3c(nc12)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F.
What is the InChIKey of (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one?
The InChIKey is IPYNLJVDKFLGJX-AVHAMUGWSA-N. The full InChI is InChI=1S/C35H33Cl2FN6O2/c1-18-21(33(45)42-12-3-2-4-13-42)10-14-43-26-16-25-27(30(26)41-32(18)43)28(22-9-11-39-31(37)29(22)38)35(44(25)17-19-5-6-19)23-8-7-20(36)15-24(23)40-34(35)46/h7-11,14-15,19,25,27-28H,2-6,12-13,16-17H2,1H3,(H,40,46)/t25-,27+,28-,35+/m0/s1.
What are the key properties of (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one?
(3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one has a molecular weight of 659.59 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10'S,11'R,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-6'-methyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-2,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),3,5,7-tetraene]-2-one is sourced from PubChem (CID 129029175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).