N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine

C30H20F3N5O2 — CID 25097386

IUPACN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H20F3N5O2/c1-39-22-16-25-28(35-17-22)26(14-15-34-25)40-21-12-10-20(11-13-21)36-29-24-5-3-2-4-23(24)27(37-38-29)18-6-8-19(9-7-18)30(31,32)33/h2-17H,1H3,(H,36,38)
InChIKeyXVMDMZFZOXOVGS-UHFFFAOYSA-N
MW539.52 g/mol
LogP7.80
Rot. Bonds6

About N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine

N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine (PubChem CID 25097386) has the molecular formula C30H20F3N5O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
PubChem CID25097386
Molecular FormulaC30H20F3N5O2
Molecular Weight539.52 g/mol
Exact Mass539.16
IUPAC NameN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H20F3N5O2/c1-39-22-16-25-28(35-17-22)26(14-15-34-25)40-21-12-10-20(11-13-21)36-29-24-5-3-2-4-23(24)27(37-38-29)18-6-8-19(9-7-18)30(31,32)33/h2-17H,1H3,(H,36,38)
InChIKeyXVMDMZFZOXOVGS-UHFFFAOYSA-N
XLogP7.80
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The IUPAC name of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine (CID 25097386) is N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine.
What is the SMILES notation for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The canonical SMILES for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine is COc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(C(F)(F)F)cc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The InChIKey is XVMDMZFZOXOVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N5O2/c1-39-22-16-25-28(35-17-22)26(14-15-34-25)40-21-12-10-20(11-13-21)36-29-24-5-3-2-4-23(24)27(37-38-29)18-6-8-19(9-7-18)30(31,32)33/h2-17H,1H3,(H,36,38).
What are the key properties of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine has a molecular weight of 539.52 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine is sourced from PubChem (CID 25097386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).