5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C54H46N10O6S — CID 118561987

IUPAC5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C30H25N5O4S.C24H21N5O2/c31-18-22-16-20(6-8-28(22)39-23-11-14-38-15-12-23)25-10-13-33-30-26(25)17-27(21-7-9-29(32)34-19-21)35(30)40(36,37)24-4-2-1-3-5-24;25-13-17-11-15(1-3-22(17)31-18-6-9-30-10-7-18)19-5-8-27-24-20(19)12-21(29-24)16-2-4-23(26)28-14-16/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34);1-5,8,11-12,14,18H,6-7,9-10H2,(H2,26,28)(H,27,29)
InChIKeyROVYRMYXLYZQPD-UHFFFAOYSA-N
MW963.09 g/mol
LogP9.32
Rot. Bonds10

About 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118561987) has the molecular formula C54H46N10O6S and a molecular weight of 963.09 g/mol. Its IUPAC name is 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118561987
Molecular FormulaC54H46N10O6S
Molecular Weight963.09 g/mol
Exact Mass962.33
IUPAC Name5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C30H25N5O4S.C24H21N5O2/c31-18-22-16-20(6-8-28(22)39-23-11-14-38-15-12-23)25-10-13-33-30-26(25)17-27(21-7-9-29(32)34-19-21)35(30)40(36,37)24-4-2-1-3-5-24;25-13-17-11-15(1-3-22(17)31-18-6-9-30-10-7-18)19-5-8-27-24-20(19)12-21(29-24)16-2-4-23(26)28-14-16/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34);1-5,8,11-12,14,18H,6-7,9-10H2,(H2,26,28)(H,27,29)
InChIKeyROVYRMYXLYZQPD-UHFFFAOYSA-N
XLogP9.32
TPSA242.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.09
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118561987) is 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is ROVYRMYXLYZQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S.C24H21N5O2/c31-18-22-16-20(6-8-28(22)39-23-11-14-38-15-12-23)25-10-13-33-30-26(25)17-27(21-7-9-29(32)34-19-21)35(30)40(36,37)24-4-2-1-3-5-24;25-13-17-11-15(1-3-22(17)31-18-6-9-30-10-7-18)19-5-8-27-24-20(19)12-21(29-24)16-2-4-23(26)28-14-16/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34);1-5,8,11-12,14,18H,6-7,9-10H2,(H2,26,28)(H,27,29).
What are the key properties of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 963.09 g/mol, XLogP of 9.32, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118561987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).