2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone

C23H26F2N4O2 — CID 71835945

IUPAC2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(C)Cn1c(CC2CCN(C(=O)COc3ccc(F)c(F)c3)C2)nc2cccnc21
InChIInChI=1S/C23H26F2N4O2/c1-15(2)12-29-21(27-20-4-3-8-26-23(20)29)10-16-7-9-28(13-16)22(30)14-31-17-5-6-18(24)19(25)11-17/h3-6,8,11,15-16H,7,9-10,12-14H2,1-2H3
InChIKeyYSQGKINPVPTETA-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.84
Rot. Bonds7

About 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone

2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 71835945) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID71835945
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(C)Cn1c(CC2CCN(C(=O)COc3ccc(F)c(F)c3)C2)nc2cccnc21
InChIInChI=1S/C23H26F2N4O2/c1-15(2)12-29-21(27-20-4-3-8-26-23(20)29)10-16-7-9-28(13-16)22(30)14-31-17-5-6-18(24)19(25)11-17/h3-6,8,11,15-16H,7,9-10,12-14H2,1-2H3
InChIKeyYSQGKINPVPTETA-UHFFFAOYSA-N
XLogP3.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone (CID 71835945) is 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone is CC(C)Cn1c(CC2CCN(C(=O)COc3ccc(F)c(F)c3)C2)nc2cccnc21.
What is the InChIKey of 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is YSQGKINPVPTETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-15(2)12-29-21(27-20-4-3-8-26-23(20)29)10-16-7-9-28(13-16)22(30)14-31-17-5-6-18(24)19(25)11-17/h3-6,8,11,15-16H,7,9-10,12-14H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone?
2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 428.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-1-[3-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71835945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).