7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C22H23F3N4O — CID 156526664

IUPAC7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4CNC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O/c1-12-17(5-4-6-20(12)22(23,24)25)13(2)27-21-19-9-15(30-16-10-26-11-16)7-8-18(19)14(3)28-29-21/h4-9,13,16,26H,10-11H2,1-3H3,(H,27,29)/t13-/m1/s1
InChIKeyFUNPCVGQMILRQK-CYBMUJFWSA-N
MW416.45 g/mol
LogP4.79
Rot. Bonds5

About 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156526664) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156526664
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4CNC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O/c1-12-17(5-4-6-20(12)22(23,24)25)13(2)27-21-19-9-15(30-16-10-26-11-16)7-8-18(19)14(3)28-29-21/h4-9,13,16,26H,10-11H2,1-3H3,(H,27,29)/t13-/m1/s1
InChIKeyFUNPCVGQMILRQK-CYBMUJFWSA-N
XLogP4.79
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156526664) is 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4CNC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is FUNPCVGQMILRQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-12-17(5-4-6-20(12)22(23,24)25)13(2)27-21-19-9-15(30-16-10-26-11-16)7-8-18(19)14(3)28-29-21/h4-9,13,16,26H,10-11H2,1-3H3,(H,27,29)/t13-/m1/s1.
What are the key properties of 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 416.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-3-yloxy)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156526664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).