(2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol

C35H54ClFN6O3Si2 — CID 175984018

IUPAC(2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncccc34)c(F)c3c2ccn3COCC[Si](C)(C)C)CCN1
InChIInChI=1S/C35H54ClFN6O3Si2/c1-24(2)35(3,44)27-21-41(16-14-38-27)34-26-12-15-42(22-45-17-19-47(4,5)6)31(26)29(37)30(40-34)28-25-11-10-13-39-33(25)43(32(28)36)23-46-18-20-48(7,8)9/h10-13,15,24,27,38,44H,14,16-23H2,1-9H3/t27-,35+/m0/s1
InChIKeyBHCPKJOROSEKEW-JCVFDAPQSA-N
MW717.48 g/mol
LogP7.66
Rot. Bonds14

About (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol

(2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol (PubChem CID 175984018) has the molecular formula C35H54ClFN6O3Si2 and a molecular weight of 717.48 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol
PubChem CID175984018
Molecular FormulaC35H54ClFN6O3Si2
Molecular Weight717.48 g/mol
Exact Mass716.35
IUPAC Name(2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncccc34)c(F)c3c2ccn3COCC[Si](C)(C)C)CCN1
InChIInChI=1S/C35H54ClFN6O3Si2/c1-24(2)35(3,44)27-21-41(16-14-38-27)34-26-12-15-42(22-45-17-19-47(4,5)6)31(26)29(37)30(40-34)28-25-11-10-13-39-33(25)43(32(28)36)23-46-18-20-48(7,8)9/h10-13,15,24,27,38,44H,14,16-23H2,1-9H3/t27-,35+/m0/s1
InChIKeyBHCPKJOROSEKEW-JCVFDAPQSA-N
XLogP7.66
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.48
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol?
The IUPAC name of (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol (CID 175984018) is (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol.
What is the SMILES notation for (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol?
The canonical SMILES for (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol is CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncccc34)c(F)c3c2ccn3COCC[Si](C)(C)C)CCN1.
What is the InChIKey of (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol?
The InChIKey is BHCPKJOROSEKEW-JCVFDAPQSA-N. The full InChI is InChI=1S/C35H54ClFN6O3Si2/c1-24(2)35(3,44)27-21-41(16-14-38-27)34-26-12-15-42(22-45-17-19-47(4,5)6)31(26)29(37)30(40-34)28-25-11-10-13-39-33(25)43(32(28)36)23-46-18-20-48(7,8)9/h10-13,15,24,27,38,44H,14,16-23H2,1-9H3/t27-,35+/m0/s1.
What are the key properties of (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol?
(2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol has a molecular weight of 717.48 g/mol, XLogP of 7.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-4-[6-[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-4-yl]piperazin-2-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 175984018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).