5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile

C42H37N5O6S — CID 118561977

IUPAC5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2cccnc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1ccccc1OC1CCOCC1
InChIInChI=1S/C30H24N4O4S.C12H13NO2/c31-19-23-17-21(8-9-29(23)38-24-11-15-37-16-12-24)26-10-14-33-30-27(26)18-28(22-5-4-13-32-20-22)34(30)39(35,36)25-6-2-1-3-7-25;13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-10,13-14,17-18,20,24H,11-12,15-16H2;1-4,11H,5-8H2
InChIKeyPCVVVMZBRBBNMZ-UHFFFAOYSA-N
MW739.85 g/mol
LogP7.55
Rot. Bonds8

About 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile (PubChem CID 118561977) has the molecular formula C42H37N5O6S and a molecular weight of 739.85 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile
PubChem CID118561977
Molecular FormulaC42H37N5O6S
Molecular Weight739.85 g/mol
Exact Mass739.25
IUPAC Name5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2cccnc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1ccccc1OC1CCOCC1
InChIInChI=1S/C30H24N4O4S.C12H13NO2/c31-19-23-17-21(8-9-29(23)38-24-11-15-37-16-12-24)26-10-14-33-30-27(26)18-28(22-5-4-13-32-20-22)34(30)39(35,36)25-6-2-1-3-7-25;13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-10,13-14,17-18,20,24H,11-12,15-16H2;1-4,11H,5-8H2
InChIKeyPCVVVMZBRBBNMZ-UHFFFAOYSA-N
XLogP7.55
TPSA149.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.85
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile (CID 118561977) is 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2cccnc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1ccccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile?
The InChIKey is PCVVVMZBRBBNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4S.C12H13NO2/c31-19-23-17-21(8-9-29(23)38-24-11-15-37-16-12-24)26-10-14-33-30-27(26)18-28(22-5-4-13-32-20-22)34(30)39(35,36)25-6-2-1-3-7-25;13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-10,13-14,17-18,20,24H,11-12,15-16H2;1-4,11H,5-8H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile has a molecular weight of 739.85 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118561977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).