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

C35H33FN6O3S — CID 90031379

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCNCC1
InChIInChI=1S/C35H33FN6O3S/c1-24-6-9-30(10-7-24)46(43,44)42-23-32(28-20-39-41(22-28)21-25-4-3-5-29(36)16-25)31-17-27(19-38-35(31)42)26-8-11-33(34(18-26)45-2)40-14-12-37-13-15-40/h3-11,16-20,22-23,37H,12-15,21H2,1-2H3
InChIKeyKBZHWZBIOJOQPS-UHFFFAOYSA-N
MW636.75 g/mol
LogP5.72
Rot. Bonds8

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90031379) has the molecular formula C35H33FN6O3S and a molecular weight of 636.75 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90031379
Molecular FormulaC35H33FN6O3S
Molecular Weight636.75 g/mol
Exact Mass636.23
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCNCC1
InChIInChI=1S/C35H33FN6O3S/c1-24-6-9-30(10-7-24)46(43,44)42-23-32(28-20-39-41(22-28)21-25-4-3-5-29(36)16-25)31-17-27(19-38-35(31)42)26-8-11-33(34(18-26)45-2)40-14-12-37-13-15-40/h3-11,16-20,22-23,37H,12-15,21H2,1-2H3
InChIKeyKBZHWZBIOJOQPS-UHFFFAOYSA-N
XLogP5.72
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)benzenesulfonamide
CID 6539959
Pyrazolo[3,4-d]pyrimidine 9
CID 6539960
N-(2-(2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenylamino)pyrido[3,4-d]pyrimidin-8-yl)-2-methylpropane-2-sulfonamide
CID 73387068
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide
CID 73356522
N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 59662372
(+/-)-N-(2-(2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenylamino)pyrido[3,4-d]pyrimidin-8-yl)-2-methylpropane-2-sulfinamide
CID 89996280
4-fluoro-N-[2-methoxy-5-[2-(2-methoxyethylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 72376093
N-[5-[2-(2-ethoxyethylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 72376094
2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870214
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 168870215
2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870216
2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870250

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90031379) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCNCC1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is KBZHWZBIOJOQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O3S/c1-24-6-9-30(10-7-24)46(43,44)42-23-32(28-20-39-41(22-28)21-25-4-3-5-29(36)16-25)31-17-27(19-38-35(31)42)26-8-11-33(34(18-26)45-2)40-14-12-37-13-15-40/h3-11,16-20,22-23,37H,12-15,21H2,1-2H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 636.75 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 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]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90031379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).