5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C35H34FN7O4S2 — CID 118524044

IUPAC5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)N1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(Cc5cccc(F)c5)c3)cn4S(=O)(=O)c3ccc(C)cc3)cn2)CC1
InChIInChI=1S/C35H34FN7O4S2/c1-3-48(44,45)42-15-13-40(14-16-42)34-12-9-27(19-37-34)28-18-32-33(29-21-39-41(23-29)22-26-5-4-6-30(36)17-26)24-43(35(32)38-20-28)49(46,47)31-10-7-25(2)8-11-31/h4-12,17-21,23-24H,3,13-16,22H2,1-2H3
InChIKeyYGGKOSBGKHAFNY-UHFFFAOYSA-N
MW699.83 g/mol
LogP5.17
Rot. Bonds9

About 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 118524044) has the molecular formula C35H34FN7O4S2 and a molecular weight of 699.83 g/mol. Its IUPAC name is 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID118524044
Molecular FormulaC35H34FN7O4S2
Molecular Weight699.83 g/mol
Exact Mass699.21
IUPAC Name5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)N1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(Cc5cccc(F)c5)c3)cn4S(=O)(=O)c3ccc(C)cc3)cn2)CC1
InChIInChI=1S/C35H34FN7O4S2/c1-3-48(44,45)42-15-13-40(14-16-42)34-12-9-27(19-37-34)28-18-32-33(29-21-39-41(23-29)22-26-5-4-6-30(36)17-26)24-43(35(32)38-20-28)49(46,47)31-10-7-25(2)8-11-31/h4-12,17-21,23-24H,3,13-16,22H2,1-2H3
InChIKeyYGGKOSBGKHAFNY-UHFFFAOYSA-N
XLogP5.17
TPSA123.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 118524044) is 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)N1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(Cc5cccc(F)c5)c3)cn4S(=O)(=O)c3ccc(C)cc3)cn2)CC1.
What is the InChIKey of 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is YGGKOSBGKHAFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O4S2/c1-3-48(44,45)42-15-13-40(14-16-42)34-12-9-27(19-37-34)28-18-32-33(29-21-39-41(23-29)22-26-5-4-6-30(36)17-26)24-43(35(32)38-20-28)49(46,47)31-10-7-25(2)8-11-31/h4-12,17-21,23-24H,3,13-16,22H2,1-2H3.
What are the key properties of 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 699.83 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-ethylsulfonylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118524044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).