1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone

C47H50N12O5S2 — CID 159602631

IUPAC1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone
SMILESCn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(-c2cc3c(N4CCNCC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C26H28N6O3S.C21H22N6O2S/c1-29-18-20(17-28-29)24-16-22-23(30-12-14-31(15-13-30)26(33)19-6-5-7-19)10-11-27-25(22)32(24)36(34,35)21-8-3-2-4-9-21;1-25-15-16(14-24-25)20-13-18-19(26-11-9-22-10-12-26)7-8-23-21(18)27(20)30(28,29)17-5-3-2-4-6-17/h2-4,8-11,16-19H,5-7,12-15H2,1H3;2-8,13-15,22H,9-12H2,1H3
InChIKeyMLRGZTUMSKJGHK-UHFFFAOYSA-N
MW927.13 g/mol
LogP5.21
Rot. Bonds9

About 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone

1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone (PubChem CID 159602631) has the molecular formula C47H50N12O5S2 and a molecular weight of 927.13 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone
PubChem CID159602631
Molecular FormulaC47H50N12O5S2
Molecular Weight927.13 g/mol
Exact Mass926.35
IUPAC Name1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone
SMILESCn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(-c2cc3c(N4CCNCC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C26H28N6O3S.C21H22N6O2S/c1-29-18-20(17-28-29)24-16-22-23(30-12-14-31(15-13-30)26(33)19-6-5-7-19)10-11-27-25(22)32(24)36(34,35)21-8-3-2-4-9-21;1-25-15-16(14-24-25)20-13-18-19(26-11-9-22-10-12-26)7-8-23-21(18)27(20)30(28,29)17-5-3-2-4-6-17/h2-4,8-11,16-19H,5-7,12-15H2,1H3;2-8,13-15,22H,9-12H2,1H3
InChIKeyMLRGZTUMSKJGHK-UHFFFAOYSA-N
XLogP5.21
TPSA178.38 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.13
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone with MolForge

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Related Compounds

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide
CID 164540865
(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138491234
N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 90114904
2-cyclopropyl-1-(4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperazin-1-yl)ethanone
CID 90030117
3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-5-(5-(piperazin-1-yl)pyridin-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90030909
1-(4-(4-(3-(1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperazin-1-yl) ethanone
CID 90031014
2-(4-(5-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazin-1-yl)acetamide
CID 90031285
cyclopropyl(4-(5-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazin-1-yl)methanone
CID 90031347
2-(4-(5-(3-(1-(3,5-difluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazin-1-yl) acetamide
CID 90031497
2-cyclopropyl-1-(4-(5-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazin-1-yl) ethanone
CID 90031702
2-(dimethylamino)-1-(4-(5-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazin-1-yl)ethanone
CID 118524003
tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 142751766

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone?
The IUPAC name of 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone (CID 159602631) is 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone?
The canonical SMILES for 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone is Cn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(-c2cc3c(N4CCNCC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone?
The InChIKey is MLRGZTUMSKJGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S.C21H22N6O2S/c1-29-18-20(17-28-29)24-16-22-23(30-12-14-31(15-13-30)26(33)19-6-5-7-19)10-11-27-25(22)32(24)36(34,35)21-8-3-2-4-9-21;1-25-15-16(14-24-25)20-13-18-19(26-11-9-22-10-12-26)7-8-23-21(18)27(20)30(28,29)17-5-3-2-4-6-17/h2-4,8-11,16-19H,5-7,12-15H2,1H3;2-8,13-15,22H,9-12H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone?
1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone has a molecular weight of 927.13 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 159602631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).