2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol

C23H22F2N6O3 — CID 90226201

IUPAC2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cnn(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)c2)CC1
InChIInChI=1S/C23H22F2N6O3/c24-23(25)33-20-2-1-15(9-21(20)34-23)19-13-27-22-18(19)10-16(11-26-22)31-14-17(12-28-31)30-5-3-29(4-6-30)7-8-32/h1-2,9-14,32H,3-8H2,(H,26,27)
InChIKeyVBZFERFTPMRATL-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.85
Rot. Bonds5

About 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol

2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol (PubChem CID 90226201) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol
PubChem CID90226201
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cnn(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)c2)CC1
InChIInChI=1S/C23H22F2N6O3/c24-23(25)33-20-2-1-15(9-21(20)34-23)19-13-27-22-18(19)10-16(11-26-22)31-14-17(12-28-31)30-5-3-29(4-6-30)7-8-32/h1-2,9-14,32H,3-8H2,(H,26,27)
InChIKeyVBZFERFTPMRATL-UHFFFAOYSA-N
XLogP2.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol (CID 90226201) is 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2cnn(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)c2)CC1.
What is the InChIKey of 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol?
The InChIKey is VBZFERFTPMRATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c24-23(25)33-20-2-1-15(9-21(20)34-23)19-13-27-22-18(19)10-16(11-26-22)31-14-17(12-28-31)30-5-3-29(4-6-30)7-8-32/h1-2,9-14,32H,3-8H2,(H,26,27).
What are the key properties of 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol?
2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol has a molecular weight of 468.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 90226201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).