5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C35H31FN4O5S — CID 118537585

IUPAC5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)c(F)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C35H31FN4O5S/c36-31-21-25(6-8-32(31)39-14-18-44-19-15-39)33-22-30-29(10-13-38-35(30)40(33)46(41,42)28-4-2-1-3-5-28)24-7-9-34(26(20-24)23-37)45-27-11-16-43-17-12-27/h1-10,13,20-22,27H,11-12,14-19H2
InChIKeyDUQJZBWITCZSPR-UHFFFAOYSA-N
MW638.72 g/mol
LogP6.01
Rot. Bonds7

About 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537585) has the molecular formula C35H31FN4O5S and a molecular weight of 638.72 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537585
Molecular FormulaC35H31FN4O5S
Molecular Weight638.72 g/mol
Exact Mass638.20
IUPAC Name5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)c(F)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C35H31FN4O5S/c36-31-21-25(6-8-32(31)39-14-18-44-19-15-39)33-22-30-29(10-13-38-35(30)40(33)46(41,42)28-4-2-1-3-5-28)24-7-9-34(26(20-24)23-37)45-27-11-16-43-17-12-27/h1-10,13,20-22,27H,11-12,14-19H2
InChIKeyDUQJZBWITCZSPR-UHFFFAOYSA-N
XLogP6.01
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537585) is 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)c(F)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is DUQJZBWITCZSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O5S/c36-31-21-25(6-8-32(31)39-14-18-44-19-15-39)33-22-30-29(10-13-38-35(30)40(33)46(41,42)28-4-2-1-3-5-28)24-7-9-34(26(20-24)23-37)45-27-11-16-43-17-12-27/h1-10,13,20-22,27H,11-12,14-19H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 638.72 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).