4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine

C22H22BrN5O3S — CID 59128710

IUPAC4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(Br)cnc21
InChIInChI=1S/C22H22BrN5O3S/c23-18-12-20-21(17-13-25-27(15-17)7-6-26-8-10-31-11-9-26)16-28(22(20)24-14-18)32(29,30)19-4-2-1-3-5-19/h1-5,12-16H,6-11H2
InChIKeyCFGRIAINWZEGKM-UHFFFAOYSA-N
MW516.42 g/mol
LogP3.23
Rot. Bonds6

About 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 59128710) has the molecular formula C22H22BrN5O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
PubChem CID59128710
Molecular FormulaC22H22BrN5O3S
Molecular Weight516.42 g/mol
Exact Mass515.06
IUPAC Name4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(Br)cnc21
InChIInChI=1S/C22H22BrN5O3S/c23-18-12-20-21(17-13-25-27(15-17)7-6-26-8-10-31-11-9-26)16-28(22(20)24-14-18)32(29,30)19-4-2-1-3-5-19/h1-5,12-16H,6-11H2
InChIKeyCFGRIAINWZEGKM-UHFFFAOYSA-N
XLogP3.23
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (CID 59128710) is 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(Br)cnc21.
What is the InChIKey of 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is CFGRIAINWZEGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O3S/c23-18-12-20-21(17-13-25-27(15-17)7-6-26-8-10-31-11-9-26)16-28(22(20)24-14-18)32(29,30)19-4-2-1-3-5-19/h1-5,12-16H,6-11H2.
What are the key properties of 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 516.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 59128710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).