1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C29H25F2N5O2S — CID 141371571

IUPAC1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(/C=C/c2cc(F)ccc2F)c2cc(-c3cnn(C4CCNCC4)c3)cnc21
InChIInChI=1S/C29H25F2N5O2S/c30-24-8-9-28(31)20(14-24)6-7-21-19-36(39(37,38)26-4-2-1-3-5-26)29-27(21)15-22(16-33-29)23-17-34-35(18-23)25-10-12-32-13-11-25/h1-9,14-19,25,32H,10-13H2/b7-6+
InChIKeyVQIXBNYCKLBYBC-VOTSOKGWSA-N
MW545.62 g/mol
LogP5.51
Rot. Bonds6

About 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 141371571) has the molecular formula C29H25F2N5O2S and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID141371571
Molecular FormulaC29H25F2N5O2S
Molecular Weight545.62 g/mol
Exact Mass545.17
IUPAC Name1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(/C=C/c2cc(F)ccc2F)c2cc(-c3cnn(C4CCNCC4)c3)cnc21
InChIInChI=1S/C29H25F2N5O2S/c30-24-8-9-28(31)20(14-24)6-7-21-19-36(39(37,38)26-4-2-1-3-5-26)29-27(21)15-22(16-33-29)23-17-34-35(18-23)25-10-12-32-13-11-25/h1-9,14-19,25,32H,10-13H2/b7-6+
InChIKeyVQIXBNYCKLBYBC-VOTSOKGWSA-N
XLogP5.51
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90466221
7-(benzenesulfonyl)-3-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-c]pyridazine
CID 167220168
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide
CID 118060632
3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 123970762
4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine
CID 170065512
5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 159001500
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide
CID 118060230
1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole
CID 118064883
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-4-ylphenyl)pyrrolo[2,3-b]pyridine
CID 90031547
1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 151826310
3-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 174832837
tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 90035157

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 141371571) is 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(/C=C/c2cc(F)ccc2F)c2cc(-c3cnn(C4CCNCC4)c3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is VQIXBNYCKLBYBC-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H25F2N5O2S/c30-24-8-9-28(31)20(14-24)6-7-21-19-36(39(37,38)26-4-2-1-3-5-26)29-27(21)15-22(16-33-29)23-17-34-35(18-23)25-10-12-32-13-11-25/h1-9,14-19,25,32H,10-13H2/b7-6+.
What are the key properties of 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 545.62 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141371571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).