[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone

C20H16ClF2N3O3 — CID 156810895

IUPAC[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc2c(c1)c(Cl)cn2-c1ccc2c(c1)OC(F)(F)O2)N1CCCCC1
InChIInChI=1S/C20H16ClF2N3O3/c21-15-11-26(13-4-5-16-17(9-13)29-20(22,23)28-16)18-14(15)8-12(10-24-18)19(27)25-6-2-1-3-7-25/h4-5,8-11H,1-3,6-7H2
InChIKeyMXAKXTUEBSYWCN-UHFFFAOYSA-N
MW419.82 g/mol
LogP4.63
Rot. Bonds2

About [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone

[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone (PubChem CID 156810895) has the molecular formula C20H16ClF2N3O3 and a molecular weight of 419.82 g/mol. Its IUPAC name is [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
PubChem CID156810895
Molecular FormulaC20H16ClF2N3O3
Molecular Weight419.82 g/mol
Exact Mass419.08
IUPAC Name[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc2c(c1)c(Cl)cn2-c1ccc2c(c1)OC(F)(F)O2)N1CCCCC1
InChIInChI=1S/C20H16ClF2N3O3/c21-15-11-26(13-4-5-16-17(9-13)29-20(22,23)28-16)18-14(15)8-12(10-24-18)19(27)25-6-2-1-3-7-25/h4-5,8-11H,1-3,6-7H2
InChIKeyMXAKXTUEBSYWCN-UHFFFAOYSA-N
XLogP4.63
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 54.63
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]-piperidin-1-ylmethanone?
The IUPAC name of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone (CID 156810895) is [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone is O=C(c1cnc2c(c1)c(Cl)cn2-c1ccc2c(c1)OC(F)(F)O2)N1CCCCC1.
What is the InChIKey of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is MXAKXTUEBSYWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O3/c21-15-11-26(13-4-5-16-17(9-13)29-20(22,23)28-16)18-14(15)8-12(10-24-18)19(27)25-6-2-1-3-7-25/h4-5,8-11H,1-3,6-7H2.
What are the key properties of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 419.82 g/mol, XLogP of 4.63, 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 156810895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).