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

C20H15ClF3N3O3 — CID 156811461

IUPAC[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(c1cnc2c(c1)c(Cl)cn2-c1ccc2c(c1)OC(F)(F)O2)N1CCC(F)CC1
InChIInChI=1S/C20H15ClF3N3O3/c21-15-10-27(13-1-2-16-17(8-13)30-20(23,24)29-16)18-14(15)7-11(9-25-18)19(28)26-5-3-12(22)4-6-26/h1-2,7-10,12H,3-6H2
InChIKeyHWJZQXPMTQFPAM-UHFFFAOYSA-N
MW437.81 g/mol
LogP4.57
Rot. Bonds2

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

[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 156811461) has the molecular formula C20H15ClF3N3O3 and a molecular weight of 437.81 g/mol. Its IUPAC name is [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
PubChem CID156811461
Molecular FormulaC20H15ClF3N3O3
Molecular Weight437.81 g/mol
Exact Mass437.08
IUPAC Name[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(c1cnc2c(c1)c(Cl)cn2-c1ccc2c(c1)OC(F)(F)O2)N1CCC(F)CC1
InChIInChI=1S/C20H15ClF3N3O3/c21-15-10-27(13-1-2-16-17(8-13)30-20(23,24)29-16)18-14(15)7-11(9-25-18)19(28)26-5-3-12(22)4-6-26/h1-2,7-10,12H,3-6H2
InChIKeyHWJZQXPMTQFPAM-UHFFFAOYSA-N
XLogP4.57
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone (CID 156811461) is [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone is O=C(c1cnc2c(c1)c(Cl)cn2-c1ccc2c(c1)OC(F)(F)O2)N1CCC(F)CC1.
What is the InChIKey of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The InChIKey is HWJZQXPMTQFPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3/c21-15-10-27(13-1-2-16-17(8-13)30-20(23,24)29-16)18-14(15)7-11(9-25-18)19(28)26-5-3-12(22)4-6-26/h1-2,7-10,12H,3-6H2.
What are the key properties of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone?
[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 437.81 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 156811461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).