4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

C36H38N4O4S — CID 155777453

IUPAC4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)C)cc2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C1CCN(C)CC1
InChIInChI=1S/C36H38N4O4S/c1-24-6-13-30(14-7-24)45(42,43)40-23-33(25-8-10-27(11-9-25)36(41)38(2)3)32-20-29(22-37-35(32)40)28-12-15-31(34(21-28)44-5)26-16-18-39(4)19-17-26/h6-15,20-23,26H,16-19H2,1-5H3
InChIKeyOSTZPJVZCHMBQR-UHFFFAOYSA-N
MW622.79 g/mol
LogP6.44
Rot. Bonds7

About 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (PubChem CID 155777453) has the molecular formula C36H38N4O4S and a molecular weight of 622.79 g/mol. Its IUPAC name is 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
PubChem CID155777453
Molecular FormulaC36H38N4O4S
Molecular Weight622.79 g/mol
Exact Mass622.26
IUPAC Name4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)C)cc2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C1CCN(C)CC1
InChIInChI=1S/C36H38N4O4S/c1-24-6-13-30(14-7-24)45(42,43)40-23-33(25-8-10-27(11-9-25)36(41)38(2)3)32-20-29(22-37-35(32)40)28-12-15-31(34(21-28)44-5)26-16-18-39(4)19-17-26/h6-15,20-23,26H,16-19H2,1-5H3
InChIKeyOSTZPJVZCHMBQR-UHFFFAOYSA-N
XLogP6.44
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride
CID 177375710
[3-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxyphenyl] ethanesulfonate
CID 172055161
N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 11621295
N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
CID 11642292
N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 11642293
{2-dimethylcarbamoyl-6-fluoro-4-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-carbamic acid 2-morpholin-4-yl-ethyl Ester
CID 57731435
3-fluoro-2-isocyanato-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57731460
2-amino-3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57731478
3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2,2,2-trifluoro-acetylamino)-benzamide
CID 57731522
{2-amino-3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-[4-(2-diethylamino-ethyl)-piperazin-1-yl]-methanone
CID 57731559
3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(pyridin-4-ylmethyl)-amino]-benzamide
CID 57731580
2,3-Difluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57731625

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (CID 155777453) is 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is COc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)C)cc2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C1CCN(C)CC1.
What is the InChIKey of 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is OSTZPJVZCHMBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4S/c1-24-6-13-30(14-7-24)45(42,43)40-23-33(25-8-10-27(11-9-25)36(41)38(2)3)32-20-29(22-37-35(32)40)28-12-15-31(34(21-28)44-5)26-16-18-39(4)19-17-26/h6-15,20-23,26H,16-19H2,1-5H3.
What are the key properties of 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 622.79 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155777453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).