2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C36H56ClFN6O2Si2 — CID 174277450

IUPAC2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)C(C)(C)[C@@H]1CN(c2nc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncccc34)c(F)c3ccn(COCC[Si](C)(C)C)c23)CCN1
InChIInChI=1S/C36H56ClFN6O2Si2/c1-25(2)36(3,4)28-22-42(17-15-39-28)35-32-27(13-16-43(32)23-45-18-20-47(5,6)7)30(38)31(41-35)29-26-12-11-14-40-34(26)44(33(29)37)24-46-19-21-48(8,9)10/h11-14,16,25,28,39H,15,17-24H2,1-10H3/t28-/m0/s1
InChIKeyKYSAFQFSJUFHAZ-NDEPHWFRSA-N
MW715.51 g/mol
LogP8.93
Rot. Bonds14

About 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 174277450) has the molecular formula C36H56ClFN6O2Si2 and a molecular weight of 715.51 g/mol. Its IUPAC name is 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID174277450
Molecular FormulaC36H56ClFN6O2Si2
Molecular Weight715.51 g/mol
Exact Mass714.37
IUPAC Name2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)C(C)(C)[C@@H]1CN(c2nc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncccc34)c(F)c3ccn(COCC[Si](C)(C)C)c23)CCN1
InChIInChI=1S/C36H56ClFN6O2Si2/c1-25(2)36(3,4)28-22-42(17-15-39-28)35-32-27(13-16-43(32)23-45-18-20-47(5,6)7)30(38)31(41-35)29-26-12-11-14-40-34(26)44(33(29)37)24-46-19-21-48(8,9)10/h11-14,16,25,28,39H,15,17-24H2,1-10H3/t28-/m0/s1
InChIKeyKYSAFQFSJUFHAZ-NDEPHWFRSA-N
XLogP8.93
TPSA69.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.51
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 174277450) is 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is CC(C)C(C)(C)[C@@H]1CN(c2nc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncccc34)c(F)c3ccn(COCC[Si](C)(C)C)c23)CCN1.
What is the InChIKey of 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is KYSAFQFSJUFHAZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H56ClFN6O2Si2/c1-25(2)36(3,4)28-22-42(17-15-39-28)35-32-27(13-16-43(32)23-45-18-20-47(5,6)7)30(38)31(41-35)29-26-12-11-14-40-34(26)44(33(29)37)24-46-19-21-48(8,9)10/h11-14,16,25,28,39H,15,17-24H2,1-10H3/t28-/m0/s1.
What are the key properties of 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 715.51 g/mol, XLogP of 8.93, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-3-[7-[(3R)-3-(2,3-dimethylbutan-2-yl)piperazin-1-yl]-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 174277450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).