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

C36H36FN7O3S — CID 90031239

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOCCN1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(Cc5cccc(F)c5)c3)cn4S(=O)(=O)c3ccc(C)cc3)cn2)CC1
InChIInChI=1S/C36H36FN7O3S/c1-26-6-9-32(10-7-26)48(45,46)44-25-34(30-22-40-43(24-30)23-27-4-3-5-31(37)18-27)33-19-29(21-39-36(33)44)28-8-11-35(38-20-28)42-14-12-41(13-15-42)16-17-47-2/h3-11,18-22,24-25H,12-17,23H2,1-2H3
InChIKeyMVRUGAOKIXTQIK-UHFFFAOYSA-N
MW665.80 g/mol
LogP5.46
Rot. Bonds10

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90031239) has the molecular formula C36H36FN7O3S and a molecular weight of 665.80 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90031239
Molecular FormulaC36H36FN7O3S
Molecular Weight665.80 g/mol
Exact Mass665.26
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOCCN1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(Cc5cccc(F)c5)c3)cn4S(=O)(=O)c3ccc(C)cc3)cn2)CC1
InChIInChI=1S/C36H36FN7O3S/c1-26-6-9-32(10-7-26)48(45,46)44-25-34(30-22-40-43(24-30)23-27-4-3-5-31(37)18-27)33-19-29(21-39-36(33)44)28-8-11-35(38-20-28)42-14-12-41(13-15-42)16-17-47-2/h3-11,18-22,24-25H,12-17,23H2,1-2H3
InChIKeyMVRUGAOKIXTQIK-UHFFFAOYSA-N
XLogP5.46
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90031239) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COCCN1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(Cc5cccc(F)c5)c3)cn4S(=O)(=O)c3ccc(C)cc3)cn2)CC1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is MVRUGAOKIXTQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O3S/c1-26-6-9-32(10-7-26)48(45,46)44-25-34(30-22-40-43(24-30)23-27-4-3-5-31(37)18-27)33-19-29(21-39-36(33)44)28-8-11-35(38-20-28)42-14-12-41(13-15-42)16-17-47-2/h3-11,18-22,24-25H,12-17,23H2,1-2H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 665.80 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90031239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).