5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C31H31FN4O3 — CID 118537372

IUPAC5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H31FN4O3/c32-27-20-34-31-26(30(27)22-5-8-29(23(17-22)19-33)39-25-9-14-37-15-10-25)18-28(35-31)21-3-6-24(7-4-21)38-16-13-36-11-1-2-12-36/h3-8,17-18,20,25H,1-2,9-16H2,(H,34,35)
InChIKeyQZQONLSSIXUDTB-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.94
Rot. Bonds8

About 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537372) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537372
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H31FN4O3/c32-27-20-34-31-26(30(27)22-5-8-29(23(17-22)19-33)39-25-9-14-37-15-10-25)18-28(35-31)21-3-6-24(7-4-21)38-16-13-36-11-1-2-12-36/h3-8,17-18,20,25H,1-2,9-16H2,(H,34,35)
InChIKeyQZQONLSSIXUDTB-UHFFFAOYSA-N
XLogP5.94
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537372) is 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is QZQONLSSIXUDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c32-27-20-34-31-26(30(27)22-5-8-29(23(17-22)19-33)39-25-9-14-37-15-10-25)18-28(35-31)21-3-6-24(7-4-21)38-16-13-36-11-1-2-12-36/h3-8,17-18,20,25H,1-2,9-16H2,(H,34,35).
What are the key properties of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 526.61 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).