2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile

C22H26FN5O2 — CID 129324399

IUPAC2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F
InChIInChI=1S/C22H26FN5O2/c23-21-4-3-16(10-17(21)12-24)14-26-7-1-2-18(15-26)28-22(30)11-19(13-25-28)27-8-5-20(29)6-9-27/h3-4,10-11,13,18,20,29H,1-2,5-9,14-15H2/t18-/m1/s1
InChIKeyMHVJZRYUJKETCZ-GOSISDBHSA-N
MW411.48 g/mol
LogP2.05
Rot. Bonds4

About 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile

2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 129324399) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID129324399
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F
InChIInChI=1S/C22H26FN5O2/c23-21-4-3-16(10-17(21)12-24)14-26-7-1-2-18(15-26)28-22(30)11-19(13-25-28)27-8-5-20(29)6-9-27/h3-4,10-11,13,18,20,29H,1-2,5-9,14-15H2/t18-/m1/s1
InChIKeyMHVJZRYUJKETCZ-GOSISDBHSA-N
XLogP2.05
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 129324399) is 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile is N#Cc1cc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is MHVJZRYUJKETCZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-21-4-3-16(10-17(21)12-24)14-26-7-1-2-18(15-26)28-22(30)11-19(13-25-28)27-8-5-20(29)6-9-27/h3-4,10-11,13,18,20,29H,1-2,5-9,14-15H2/t18-/m1/s1.
What are the key properties of 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 411.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129324399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).