1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane

C45H46N5O2PS — CID 90992313

IUPAC1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane
SMILESCC(C)=Cc1cnc2c(c1)c(-c1cnn(CCN3CCCCC3)c1)cn2S(=O)(=O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H31N5O2S.C18H15P/c1-21(2)15-22-16-25-26(23-18-29-31(19-23)14-13-30-11-7-4-8-12-30)20-32(27(25)28-17-22)35(33,34)24-9-5-3-6-10-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h3,5-6,9-10,15-20H,4,7-8,11-14H2,1-2H3;1-15H
InChIKeyIVTGDKHRLNNUND-UHFFFAOYSA-N
MW751.94 g/mol
LogP8.49
Rot. Bonds10

About 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane

1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane (PubChem CID 90992313) has the molecular formula C45H46N5O2PS and a molecular weight of 751.94 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane
PubChem CID90992313
Molecular FormulaC45H46N5O2PS
Molecular Weight751.94 g/mol
Exact Mass751.31
IUPAC Name1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane
SMILESCC(C)=Cc1cnc2c(c1)c(-c1cnn(CCN3CCCCC3)c1)cn2S(=O)(=O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H31N5O2S.C18H15P/c1-21(2)15-22-16-25-26(23-18-29-31(19-23)14-13-30-11-7-4-8-12-30)20-32(27(25)28-17-22)35(33,34)24-9-5-3-6-10-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h3,5-6,9-10,15-20H,4,7-8,11-14H2,1-2H3;1-15H
InChIKeyIVTGDKHRLNNUND-UHFFFAOYSA-N
XLogP8.49
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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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
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
1-Phenyl-4-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 655067
4-(4,12-Diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456680
4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456709
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1,3-dimethylpyrazolo[5,4-b]pyridine
CID 72137269
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 171353559
1-((4-Fluorophenyl)sulfonyl)-5-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
CID 176453123
5-(1-Methyl-1h-pyrazol-4-yl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)-1h-pyrrolo[2,3-b]pyridine
CID 176453183

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane?
The IUPAC name of 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane (CID 90992313) is 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane?
The canonical SMILES for 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane is CC(C)=Cc1cnc2c(c1)c(-c1cnn(CCN3CCCCC3)c1)cn2S(=O)(=O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane?
The InChIKey is IVTGDKHRLNNUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S.C18H15P/c1-21(2)15-22-16-25-26(23-18-29-31(19-23)14-13-30-11-7-4-8-12-30)20-32(27(25)28-17-22)35(33,34)24-9-5-3-6-10-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h3,5-6,9-10,15-20H,4,7-8,11-14H2,1-2H3;1-15H.
What are the key properties of 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane?
1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane has a molecular weight of 751.94 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;triphenylphosphane is sourced from PubChem (CID 90992313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).