4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

C28H20FN5O2S — CID 59427365

IUPAC4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5cc(CF)cs5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C28H20FN5O2S/c1-35-20-13-23-27(31-15-20)24(10-11-30-23)36-19-8-6-18(7-9-19)32-28-22-5-3-2-4-21(22)26(33-34-28)25-12-17(14-29)16-37-25/h2-13,15-16H,14H2,1H3,(H,32,34)
InChIKeyATDWNZHFWMZIIT-UHFFFAOYSA-N
MW509.57 g/mol
LogP7.32
Rot. Bonds7

About 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (PubChem CID 59427365) has the molecular formula C28H20FN5O2S and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
PubChem CID59427365
Molecular FormulaC28H20FN5O2S
Molecular Weight509.57 g/mol
Exact Mass509.13
IUPAC Name4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5cc(CF)cs5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C28H20FN5O2S/c1-35-20-13-23-27(31-15-20)24(10-11-30-23)36-19-8-6-18(7-9-19)32-28-22-5-3-2-4-21(22)26(33-34-28)25-12-17(14-29)16-37-25/h2-13,15-16H,14H2,1H3,(H,32,34)
InChIKeyATDWNZHFWMZIIT-UHFFFAOYSA-N
XLogP7.32
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (CID 59427365) is 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is COc1cnc2c(Oc3ccc(Nc4nnc(-c5cc(CF)cs5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The InChIKey is ATDWNZHFWMZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O2S/c1-35-20-13-23-27(31-15-20)24(10-11-30-23)36-19-8-6-18(7-9-19)32-28-22-5-3-2-4-21(22)26(33-34-28)25-12-17(14-29)16-37-25/h2-13,15-16H,14H2,1H3,(H,32,34).
What are the key properties of 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine has a molecular weight of 509.57 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluoromethyl)thiophen-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 59427365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).