[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone

C47H53N11O4S — CID 159824616

IUPAC[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESCn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(C2=Cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3C2)cn1
InChIInChI=1S/C26H28N6O3S.C21H25N5O/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;1-24-14-17(13-23-24)16-11-18-19(12-16)22-6-5-20(18)25-7-9-26(10-8-25)21(27)15-3-2-4-15/h2-4,8-11,16-19H,5-7,12-15H2,1H3;5-6,11,13-15H,2-4,7-10,12H2,1H3
InChIKeyNMRDBFYLAQSGKZ-UHFFFAOYSA-N
MW868.08 g/mol
LogP5.48
Rot. Bonds8

About [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone

[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone (PubChem CID 159824616) has the molecular formula C47H53N11O4S and a molecular weight of 868.08 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone
PubChem CID159824616
Molecular FormulaC47H53N11O4S
Molecular Weight868.08 g/mol
Exact Mass867.40
IUPAC Name[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESCn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(C2=Cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3C2)cn1
InChIInChI=1S/C26H28N6O3S.C21H25N5O/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;1-24-14-17(13-23-24)16-11-18-19(12-16)22-6-5-20(18)25-7-9-26(10-8-25)21(27)15-3-2-4-15/h2-4,8-11,16-19H,5-7,12-15H2,1H3;5-6,11,13-15H,2-4,7-10,12H2,1H3
InChIKeyNMRDBFYLAQSGKZ-UHFFFAOYSA-N
XLogP5.48
TPSA147.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.08
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone (CID 159824616) is [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone is Cn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(C2=Cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3C2)cn1.
What is the InChIKey of [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone?
The InChIKey is NMRDBFYLAQSGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S.C21H25N5O/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;1-24-14-17(13-23-24)16-11-18-19(12-16)22-6-5-20(18)25-7-9-26(10-8-25)21(27)15-3-2-4-15/h2-4,8-11,16-19H,5-7,12-15H2,1H3;5-6,11,13-15H,2-4,7-10,12H2,1H3.
What are the key properties of [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone?
[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone has a molecular weight of 868.08 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 159824616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).