N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide

C23H29BrF3N3O4SSi — CID 166558349

IUPACN-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Oc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)C(F)(F)F)cc1
InChIInChI=1S/C23H29BrF3N3O4SSi/c1-16-5-7-18(8-6-16)35(31,32)28-14-20(23(25,26)27)34-22-19(24)13-17-9-10-30(21(17)29-22)15-33-11-12-36(2,3)4/h5-10,13,20,28H,11-12,14-15H2,1-4H3
InChIKeyPMNHKWXUGKIBLO-UHFFFAOYSA-N
MW608.55 g/mol
LogP5.71
Rot. Bonds11

About N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide

N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide (PubChem CID 166558349) has the molecular formula C23H29BrF3N3O4SSi and a molecular weight of 608.55 g/mol. Its IUPAC name is N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide
PubChem CID166558349
Molecular FormulaC23H29BrF3N3O4SSi
Molecular Weight608.55 g/mol
Exact Mass607.08
IUPAC NameN-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Oc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)C(F)(F)F)cc1
InChIInChI=1S/C23H29BrF3N3O4SSi/c1-16-5-7-18(8-6-16)35(31,32)28-14-20(23(25,26)27)34-22-19(24)13-17-9-10-30(21(17)29-22)15-33-11-12-36(2,3)4/h5-10,13,20,28H,11-12,14-15H2,1-4H3
InChIKeyPMNHKWXUGKIBLO-UHFFFAOYSA-N
XLogP5.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide (CID 166558349) is N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(Oc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)C(F)(F)F)cc1.
What is the InChIKey of N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide?
The InChIKey is PMNHKWXUGKIBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrF3N3O4SSi/c1-16-5-7-18(8-6-16)35(31,32)28-14-20(23(25,26)27)34-22-19(24)13-17-9-10-30(21(17)29-22)15-33-11-12-36(2,3)4/h5-10,13,20,28H,11-12,14-15H2,1-4H3.
What are the key properties of N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide?
N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide has a molecular weight of 608.55 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166558349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).