5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine

C25H28FN5O3S — CID 90226329

IUPAC5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(F)cc(C)c5OC)c4c3)cn2)CC1
InChIInChI=1S/C25H28FN5O3S/c1-4-35(32,33)30-7-5-20(6-8-30)31-15-18(13-29-31)17-10-22-23(14-28-25(22)27-12-17)21-11-19(26)9-16(2)24(21)34-3/h9-15,20H,4-8H2,1-3H3,(H,27,28)
InChIKeyPNVYBYLHADLOIB-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.54
Rot. Bonds6

About 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine

5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226329) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226329
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(F)cc(C)c5OC)c4c3)cn2)CC1
InChIInChI=1S/C25H28FN5O3S/c1-4-35(32,33)30-7-5-20(6-8-30)31-15-18(13-29-31)17-10-22-23(14-28-25(22)27-12-17)21-11-19(26)9-16(2)24(21)34-3/h9-15,20H,4-8H2,1-3H3,(H,27,28)
InChIKeyPNVYBYLHADLOIB-UHFFFAOYSA-N
XLogP4.54
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90226329) is 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine is CCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(F)cc(C)c5OC)c4c3)cn2)CC1.
What is the InChIKey of 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PNVYBYLHADLOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-4-35(32,33)30-7-5-20(6-8-30)31-15-18(13-29-31)17-10-22-23(14-28-25(22)27-12-17)21-11-19(26)9-16(2)24(21)34-3/h9-15,20H,4-8H2,1-3H3,(H,27,28).
What are the key properties of 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 497.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(5-fluoro-2-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).