N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide

C25H33BrFN3O5SSi — CID 168954426

IUPACN-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCOC[C@@H]2Oc2nc3c(cc2Br)c(F)cn3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C25H33BrFN3O5SSi/c1-17-5-7-18(8-6-17)36(31,32)29-22-9-10-33-15-23(22)35-25-20(26)13-19-21(27)14-30(24(19)28-25)16-34-11-12-37(2,3)4/h5-8,13-14,22-23,29H,9-12,15-16H2,1-4H3/t22-,23-/m0/s1
InChIKeyVNJQMHPJBSYAGD-GOTSBHOMSA-N
MW614.61 g/mol
LogP5.07
Rot. Bonds10

About N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide

N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide (PubChem CID 168954426) has the molecular formula C25H33BrFN3O5SSi and a molecular weight of 614.61 g/mol. Its IUPAC name is N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide
PubChem CID168954426
Molecular FormulaC25H33BrFN3O5SSi
Molecular Weight614.61 g/mol
Exact Mass613.11
IUPAC NameN-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCOC[C@@H]2Oc2nc3c(cc2Br)c(F)cn3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C25H33BrFN3O5SSi/c1-17-5-7-18(8-6-17)36(31,32)29-22-9-10-33-15-23(22)35-25-20(26)13-19-21(27)14-30(24(19)28-25)16-34-11-12-37(2,3)4/h5-8,13-14,22-23,29H,9-12,15-16H2,1-4H3/t22-,23-/m0/s1
InChIKeyVNJQMHPJBSYAGD-GOTSBHOMSA-N
XLogP5.07
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide (CID 168954426) is N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CCOC[C@@H]2Oc2nc3c(cc2Br)c(F)cn3COCC[Si](C)(C)C)cc1.
What is the InChIKey of N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is VNJQMHPJBSYAGD-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H33BrFN3O5SSi/c1-17-5-7-18(8-6-17)36(31,32)29-22-9-10-33-15-23(22)35-25-20(26)13-19-21(27)14-30(24(19)28-25)16-34-11-12-37(2,3)4/h5-8,13-14,22-23,29H,9-12,15-16H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide?
N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 614.61 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[5-bromo-3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxyoxan-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 168954426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).