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

C20H17F2N3O3 — CID 156811305

IUPAC[1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc2c(ccn2-c2ccc3c(c2)OC(F)(F)O3)c1)N1CCCCC1
InChIInChI=1S/C20H17F2N3O3/c21-20(22)27-16-5-4-15(11-17(16)28-20)25-9-6-13-10-14(12-23-18(13)25)19(26)24-7-2-1-3-8-24/h4-6,9-12H,1-3,7-8H2
InChIKeyFTJYEVVEYYBDQC-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.97
Rot. Bonds2

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

[1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone (PubChem CID 156811305) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is [1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
PubChem CID156811305
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc2c(ccn2-c2ccc3c(c2)OC(F)(F)O3)c1)N1CCCCC1
InChIInChI=1S/C20H17F2N3O3/c21-20(22)27-16-5-4-15(11-17(16)28-20)25-9-6-13-10-14(12-23-18(13)25)19(26)24-7-2-1-3-8-24/h4-6,9-12H,1-3,7-8H2
InChIKeyFTJYEVVEYYBDQC-UHFFFAOYSA-N
XLogP3.97
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((2-aminopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442395
2-((2-acetamidopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442396
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-methylurea
CID 11583341
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-ethylurea
CID 11705461
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(dimethylamino)pyrimidin-4-yl)methylamino)benzamide
CID 44442401
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(methylamino)pyridin-4-yl)methylamino)benzamide
CID 44442402
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(3-methoxypropylamino)pyridin-4-yl)methylamino)benzamide
CID 44442405
2-((2-(3-(1H-imidazol-1-yl)propylamino)pyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442408
2-((2-(2-(1H-imidazol-5-yl)ethylamino)pyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442409
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-phenylurea
CID 44442410
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-benzylurea
CID 44442412
3-(5-(benzo[d][1,3]dioxol-5-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 11668206

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone (CID 156811305) is [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 [1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone is O=C(c1cnc2c(ccn2-c2ccc3c(c2)OC(F)(F)O3)c1)N1CCCCC1.
What is the InChIKey of [1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is FTJYEVVEYYBDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c21-20(22)27-16-5-4-15(11-17(16)28-20)25-9-6-13-10-14(12-23-18(13)25)19(26)24-7-2-1-3-8-24/h4-6,9-12H,1-3,7-8H2.
What are the key properties of [1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
[1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 385.37 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 156811305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).