4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C26H23FN4O — CID 118152128

IUPAC4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3CC3(F)CCNC3)nc2OCc2ccccc2)cc1
InChIInChI=1S/C26H23FN4O/c27-26(11-12-29-17-26)18-31-13-10-23-24(31)14-22(21-8-6-19(15-28)7-9-21)25(30-23)32-16-20-4-2-1-3-5-20/h1-10,13-14,29H,11-12,16-18H2
InChIKeyUONFOXLZJYIYQD-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.86
Rot. Bonds6

About 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 118152128) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID118152128
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3CC3(F)CCNC3)nc2OCc2ccccc2)cc1
InChIInChI=1S/C26H23FN4O/c27-26(11-12-29-17-26)18-31-13-10-23-24(31)14-22(21-8-6-19(15-28)7-9-21)25(30-23)32-16-20-4-2-1-3-5-20/h1-10,13-14,29H,11-12,16-18H2
InChIKeyUONFOXLZJYIYQD-UHFFFAOYSA-N
XLogP4.86
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 118152128) is 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c(ccn3CC3(F)CCNC3)nc2OCc2ccccc2)cc1.
What is the InChIKey of 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is UONFOXLZJYIYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O/c27-26(11-12-29-17-26)18-31-13-10-23-24(31)14-22(21-8-6-19(15-28)7-9-21)25(30-23)32-16-20-4-2-1-3-5-20/h1-10,13-14,29H,11-12,16-18H2.
What are the key properties of 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 426.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118152128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).