4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile

C21H19F2N5O — CID 175368116

IUPAC4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile
SMILESCN1CC(Nc2nnc(-c3ccc(C#N)cc3O)c3ccccc23)CC(F)(F)C1
InChIInChI=1S/C21H19F2N5O/c1-28-11-14(9-21(22,23)12-28)25-20-16-5-3-2-4-15(16)19(26-27-20)17-7-6-13(10-24)8-18(17)29/h2-8,14,29H,9,11-12H2,1H3,(H,25,27)
InChIKeyZGCPVHNFWJFRCJ-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.63
Rot. Bonds3

About 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile

4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile (PubChem CID 175368116) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile
PubChem CID175368116
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile
SMILESCN1CC(Nc2nnc(-c3ccc(C#N)cc3O)c3ccccc23)CC(F)(F)C1
InChIInChI=1S/C21H19F2N5O/c1-28-11-14(9-21(22,23)12-28)25-20-16-5-3-2-4-15(16)19(26-27-20)17-7-6-13(10-24)8-18(17)29/h2-8,14,29H,9,11-12H2,1H3,(H,25,27)
InChIKeyZGCPVHNFWJFRCJ-UHFFFAOYSA-N
XLogP3.63
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile?
The IUPAC name of 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile (CID 175368116) is 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile.
What is the SMILES notation for 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile?
The canonical SMILES for 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile is CN1CC(Nc2nnc(-c3ccc(C#N)cc3O)c3ccccc23)CC(F)(F)C1.
What is the InChIKey of 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile?
The InChIKey is ZGCPVHNFWJFRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-28-11-14(9-21(22,23)12-28)25-20-16-5-3-2-4-15(16)19(26-27-20)17-7-6-13(10-24)8-18(17)29/h2-8,14,29H,9,11-12H2,1H3,(H,25,27).
What are the key properties of 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile?
4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile has a molecular weight of 395.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile is sourced from PubChem (CID 175368116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).