[1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone

C20H18FN3O3 — CID 156811096

IUPAC[1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(c1cnc2c(ccn2-c2ccc3c(c2)OCO3)c1)N1CCC(F)CC1
InChIInChI=1S/C20H18FN3O3/c21-15-4-6-23(7-5-15)20(25)14-9-13-3-8-24(19(13)22-11-14)16-1-2-17-18(10-16)27-12-26-17/h1-3,8-11,15H,4-7,12H2
InChIKeyNRHMWFOZKLHFOE-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.33
Rot. Bonds2

About [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone

[1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 156811096) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
PubChem CID156811096
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name[1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(c1cnc2c(ccn2-c2ccc3c(c2)OCO3)c1)N1CCC(F)CC1
InChIInChI=1S/C20H18FN3O3/c21-15-4-6-23(7-5-15)20(25)14-9-13-3-8-24(19(13)22-11-14)16-1-2-17-18(10-16)27-12-26-17/h1-3,8-11,15H,4-7,12H2
InChIKeyNRHMWFOZKLHFOE-UHFFFAOYSA-N
XLogP3.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone (CID 156811096) is [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone is O=C(c1cnc2c(ccn2-c2ccc3c(c2)OCO3)c1)N1CCC(F)CC1.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The InChIKey is NRHMWFOZKLHFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-15-4-6-23(7-5-15)20(25)14-9-13-3-8-24(19(13)22-11-14)16-1-2-17-18(10-16)27-12-26-17/h1-3,8-11,15H,4-7,12H2.
What are the key properties of [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone?
[1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 367.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 156811096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).