2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C29H29N5O2 — CID 118551950

IUPAC2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1N1CC(O)C1
InChIInChI=1S/C29H29N5O2/c30-17-22-15-21(5-8-28(22)34-18-23(35)19-34)29-25-16-27(32-26(25)9-10-31-29)20-3-6-24(7-4-20)36-14-13-33-11-1-2-12-33/h3-10,15-16,23,32,35H,1-2,11-14,18-19H2
InChIKeyFIVWHRJUJGFGKK-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.42
Rot. Bonds7

About 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551950) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
PubChem CID118551950
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1N1CC(O)C1
InChIInChI=1S/C29H29N5O2/c30-17-22-15-21(5-8-28(22)34-18-23(35)19-34)29-25-16-27(32-26(25)9-10-31-29)20-3-6-24(7-4-20)36-14-13-33-11-1-2-12-33/h3-10,15-16,23,32,35H,1-2,11-14,18-19H2
InChIKeyFIVWHRJUJGFGKK-UHFFFAOYSA-N
XLogP4.42
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551950) is 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1N1CC(O)C1.
What is the InChIKey of 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is FIVWHRJUJGFGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c30-17-22-15-21(5-8-28(22)34-18-23(35)19-34)29-25-16-27(32-26(25)9-10-31-29)20-3-6-24(7-4-20)36-14-13-33-11-1-2-12-33/h3-10,15-16,23,32,35H,1-2,11-14,18-19H2.
What are the key properties of 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 479.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyazetidin-1-yl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).