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

C30H25N5O4S — CID 118537685

IUPAC5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C30H25N5O4S/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/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34)
InChIKeyHJEXHLNFPFRQAI-UHFFFAOYSA-N
MW551.63 g/mol
LogP5.01
Rot. Bonds6

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)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537685) has the molecular formula C30H25N5O4S and a molecular weight of 551.63 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.

Molecular Properties

Compound Name5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537685
Molecular FormulaC30H25N5O4S
Molecular Weight551.63 g/mol
Exact Mass551.16
IUPAC Name5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C30H25N5O4S/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/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34)
InChIKeyHJEXHLNFPFRQAI-UHFFFAOYSA-N
XLogP5.01
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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?
The IUPAC name of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537685) is 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)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?
The canonical SMILES for 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is 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?
The InChIKey is HJEXHLNFPFRQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S/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/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34).
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)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 551.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 118537685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).