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

C30H29FN4O4 — CID 118537583

IUPAC5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)ccc1N1CCOCC1
InChIInChI=1S/C30H29FN4O4/c1-36-28-15-19(2-4-26(28)35-8-12-38-13-9-35)25-16-23-29(24(31)18-33-30(23)34-25)20-3-5-27(21(14-20)17-32)39-22-6-10-37-11-7-22/h2-5,14-16,18,22H,6-13H2,1H3,(H,33,34)
InChIKeyBGAUWQRNGCAKTK-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.31
Rot. Bonds6

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

5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537583) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537583
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)ccc1N1CCOCC1
InChIInChI=1S/C30H29FN4O4/c1-36-28-15-19(2-4-26(28)35-8-12-38-13-9-35)25-16-23-29(24(31)18-33-30(23)34-25)20-3-5-27(21(14-20)17-32)39-22-6-10-37-11-7-22/h2-5,14-16,18,22H,6-13H2,1H3,(H,33,34)
InChIKeyBGAUWQRNGCAKTK-UHFFFAOYSA-N
XLogP5.31
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537583) is 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)ccc1N1CCOCC1.
What is the InChIKey of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is BGAUWQRNGCAKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-36-28-15-19(2-4-26(28)35-8-12-38-13-9-35)25-16-23-29(24(31)18-33-30(23)34-25)20-3-5-27(21(14-20)17-32)39-22-6-10-37-11-7-22/h2-5,14-16,18,22H,6-13H2,1H3,(H,33,34).
What are the key properties of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 528.58 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).