1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione

C25H31ClF2N2O4SSi — CID 167651364

IUPAC1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione
SMILESC[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(CC(=S)CCC(O)CO)cc3F)ccnc21
InChIInChI=1S/C25H31ClF2N2O4SSi/c1-36(2,3)9-8-33-15-30-13-19(26)23-22(6-7-29-25(23)30)34-24-20(27)11-16(12-21(24)28)10-18(35)5-4-17(32)14-31/h6-7,11-13,17,31-32H,4-5,8-10,14-15H2,1-3H3
InChIKeyQPZBPLJHIUBUQY-UHFFFAOYSA-N
MW557.14 g/mol
LogP6.12
Rot. Bonds13

About 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione (PubChem CID 167651364) has the molecular formula C25H31ClF2N2O4SSi and a molecular weight of 557.14 g/mol. Its IUPAC name is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione.

Molecular Properties

Compound Name1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione
PubChem CID167651364
Molecular FormulaC25H31ClF2N2O4SSi
Molecular Weight557.14 g/mol
Exact Mass556.14
IUPAC Name1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione
SMILESC[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(CC(=S)CCC(O)CO)cc3F)ccnc21
InChIInChI=1S/C25H31ClF2N2O4SSi/c1-36(2,3)9-8-33-15-30-13-19(26)23-22(6-7-29-25(23)30)34-24-20(27)11-16(12-21(24)28)10-18(35)5-4-17(32)14-31/h6-7,11-13,17,31-32H,4-5,8-10,14-15H2,1-3H3
InChIKeyQPZBPLJHIUBUQY-UHFFFAOYSA-N
XLogP6.12
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.14
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione?
The IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione (CID 167651364) is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione.
What is the SMILES notation for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione?
The canonical SMILES for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione is C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(CC(=S)CCC(O)CO)cc3F)ccnc21.
What is the InChIKey of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione?
The InChIKey is QPZBPLJHIUBUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2N2O4SSi/c1-36(2,3)9-8-33-15-30-13-19(26)23-22(6-7-29-25(23)30)34-24-20(27)11-16(12-21(24)28)10-18(35)5-4-17(32)14-31/h6-7,11-13,17,31-32H,4-5,8-10,14-15H2,1-3H3.
What are the key properties of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione?
1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione has a molecular weight of 557.14 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione is sourced from PubChem (CID 167651364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).