5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C36H33F2N5O2S — CID 118523953

IUPAC5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C)CC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C36H33F2N5O2S/c1-24-6-9-31(10-7-24)46(44,45)43-23-34(29-20-40-42(22-29)21-25-4-3-5-30(37)16-25)33-17-28(19-39-36(33)43)27-8-11-32(35(38)18-27)26-12-14-41(2)15-13-26/h3-11,16-20,22-23,26H,12-15,21H2,1-2H3
InChIKeyFDMCXRNCRLCJPB-UHFFFAOYSA-N
MW637.76 g/mol
LogP7.25
Rot. Bonds7

About 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 118523953) has the molecular formula C36H33F2N5O2S and a molecular weight of 637.76 g/mol. Its IUPAC name is 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID118523953
Molecular FormulaC36H33F2N5O2S
Molecular Weight637.76 g/mol
Exact Mass637.23
IUPAC Name5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C)CC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C36H33F2N5O2S/c1-24-6-9-31(10-7-24)46(44,45)43-23-34(29-20-40-42(22-29)21-25-4-3-5-30(37)16-25)33-17-28(19-39-36(33)43)27-8-11-32(35(38)18-27)26-12-14-41(2)15-13-26/h3-11,16-20,22-23,26H,12-15,21H2,1-2H3
InChIKeyFDMCXRNCRLCJPB-UHFFFAOYSA-N
XLogP7.25
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 118523953) is 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C)CC5)c(F)c4)cnc32)cc1.
What is the InChIKey of 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is FDMCXRNCRLCJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N5O2S/c1-24-6-9-31(10-7-24)46(44,45)43-23-34(29-20-40-42(22-29)21-25-4-3-5-30(37)16-25)33-17-28(19-39-36(33)43)27-8-11-32(35(38)18-27)26-12-14-41(2)15-13-26/h3-11,16-20,22-23,26H,12-15,21H2,1-2H3.
What are the key properties of 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 637.76 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118523953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).