2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

C24H26F2N4O3 — CID 90412618

IUPAC2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12
InChIInChI=1S/C24H26F2N4O3/c1-33-21-3-2-15(25)8-17(21)23-18-9-20(28-24(18)27-10-19(23)26)14-4-6-29(7-5-14)13-22(32)30-11-16(31)12-30/h2-3,8-10,14,16,31H,4-7,11-13H2,1H3,(H,27,28)
InChIKeyFDOWFKPWAZQJGE-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 90412618) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID90412618
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12
InChIInChI=1S/C24H26F2N4O3/c1-33-21-3-2-15(25)8-17(21)23-18-9-20(28-24(18)27-10-19(23)26)14-4-6-29(7-5-14)13-22(32)30-11-16(31)12-30/h2-3,8-10,14,16,31H,4-7,11-13H2,1H3,(H,27,28)
InChIKeyFDOWFKPWAZQJGE-UHFFFAOYSA-N
XLogP2.90
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 90412618) is 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12.
What is the InChIKey of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is FDOWFKPWAZQJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-33-21-3-2-15(25)8-17(21)23-18-9-20(28-24(18)27-10-19(23)26)14-4-6-29(7-5-14)13-22(32)30-11-16(31)12-30/h2-3,8-10,14,16,31H,4-7,11-13H2,1H3,(H,27,28).
What are the key properties of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 456.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 90412618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).