3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine

C35H33FN6O4S2 — CID 118524053

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)cnc32)cc1
InChIInChI=1S/C35H33FN6O4S2/c1-25-6-12-32(13-7-25)48(45,46)42-24-34(29-21-38-40(23-29)22-26-4-3-5-30(36)18-26)33-19-28(20-37-35(33)42)27-8-10-31(11-9-27)39-14-16-41(17-15-39)47(2,43)44/h3-13,18-21,23-24H,14-17,22H2,1-2H3
InChIKeyVNWLFHSPCRWDBS-UHFFFAOYSA-N
MW684.82 g/mol
LogP5.38
Rot. Bonds8

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 118524053) has the molecular formula C35H33FN6O4S2 and a molecular weight of 684.82 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID118524053
Molecular FormulaC35H33FN6O4S2
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)cnc32)cc1
InChIInChI=1S/C35H33FN6O4S2/c1-25-6-12-32(13-7-25)48(45,46)42-24-34(29-21-38-40(23-29)22-26-4-3-5-30(36)18-26)33-19-28(20-37-35(33)42)27-8-10-31(11-9-27)39-14-16-41(17-15-39)47(2,43)44/h3-13,18-21,23-24H,14-17,22H2,1-2H3
InChIKeyVNWLFHSPCRWDBS-UHFFFAOYSA-N
XLogP5.38
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664452
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide
CID 118664598
2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664606
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
CID 118664623
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide
CID 118664739
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118665005
4-[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 650008
6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 127045870
3-[1-(4-Methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166636552

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine (CID 118524053) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is VNWLFHSPCRWDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O4S2/c1-25-6-12-32(13-7-25)48(45,46)42-24-34(29-21-38-40(23-29)22-26-4-3-5-30(36)18-26)33-19-28(20-37-35(33)42)27-8-10-31(11-9-27)39-14-16-41(17-15-39)47(2,43)44/h3-13,18-21,23-24H,14-17,22H2,1-2H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 684.82 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118524053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).