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

C24H25FN4O — CID 118152125

IUPAC4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3CC3(F)CCNC3)nc2OCCC2CC2)cc1
InChIInChI=1S/C24H25FN4O/c25-24(9-10-27-15-24)16-29-11-7-21-22(29)13-20(19-5-3-18(14-26)4-6-19)23(28-21)30-12-8-17-1-2-17/h3-7,11,13,17,27H,1-2,8-10,12,15-16H2
InChIKeyRUFKJVHHUXWSFD-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.46
Rot. Bonds7

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

4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 118152125) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID118152125
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3CC3(F)CCNC3)nc2OCCC2CC2)cc1
InChIInChI=1S/C24H25FN4O/c25-24(9-10-27-15-24)16-29-11-7-21-22(29)13-20(19-5-3-18(14-26)4-6-19)23(28-21)30-12-8-17-1-2-17/h3-7,11,13,17,27H,1-2,8-10,12,15-16H2
InChIKeyRUFKJVHHUXWSFD-UHFFFAOYSA-N
XLogP4.46
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 118152125) is 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c(ccn3CC3(F)CCNC3)nc2OCCC2CC2)cc1.
What is the InChIKey of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is RUFKJVHHUXWSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c25-24(9-10-27-15-24)16-29-11-7-21-22(29)13-20(19-5-3-18(14-26)4-6-19)23(28-21)30-12-8-17-1-2-17/h3-7,11,13,17,27H,1-2,8-10,12,15-16H2.
What are the key properties of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 404.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118152125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).