1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine

C28H33N5O2S — CID 59238632

IUPAC1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCCC5)CC4)cc23)cn1
InChIInChI=1S/C28H33N5O2S/c1-31-19-23(18-30-31)27-20-33(36(34,35)25-8-4-2-5-9-25)28-26(27)16-22(17-29-28)21-10-12-24(13-11-21)32-14-6-3-7-15-32/h2,4-5,8-9,16-21,24H,3,6-7,10-15H2,1H3
InChIKeyLFQDVSPNYPPQLP-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.19
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine (PubChem CID 59238632) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine
PubChem CID59238632
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCCC5)CC4)cc23)cn1
InChIInChI=1S/C28H33N5O2S/c1-31-19-23(18-30-31)27-20-33(36(34,35)25-8-4-2-5-9-25)28-26(27)16-22(17-29-28)21-10-12-24(13-11-21)32-14-6-3-7-15-32/h2,4-5,8-9,16-21,24H,3,6-7,10-15H2,1H3
InChIKeyLFQDVSPNYPPQLP-UHFFFAOYSA-N
XLogP5.19
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine (CID 59238632) is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCCC5)CC4)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine?
The InChIKey is LFQDVSPNYPPQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-31-19-23(18-30-31)27-20-33(36(34,35)25-8-4-2-5-9-25)28-26(27)16-22(17-29-28)21-10-12-24(13-11-21)32-14-6-3-7-15-32/h2,4-5,8-9,16-21,24H,3,6-7,10-15H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine has a molecular weight of 503.67 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).