N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine

C29H19F2N5OS — CID 59427291

IUPACN-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine
SMILESFC(F)Oc1cnc2c(Sc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C29H19F2N5OS/c30-29(31)37-20-16-24-27(33-17-20)25(14-15-32-24)38-21-12-10-19(11-13-21)34-28-23-9-5-4-8-22(23)26(35-36-28)18-6-2-1-3-7-18/h1-17,29H,(H,34,36)
InChIKeyPKAZDSQGYNJUQO-UHFFFAOYSA-N
MW523.57 g/mol
LogP7.74
Rot. Bonds7

About N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine

N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 59427291) has the molecular formula C29H19F2N5OS and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine
PubChem CID59427291
Molecular FormulaC29H19F2N5OS
Molecular Weight523.57 g/mol
Exact Mass523.13
IUPAC NameN-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine
SMILESFC(F)Oc1cnc2c(Sc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C29H19F2N5OS/c30-29(31)37-20-16-24-27(33-17-20)25(14-15-32-24)38-21-12-10-19(11-13-21)34-28-23-9-5-4-8-22(23)26(35-36-28)18-6-2-1-3-7-18/h1-17,29H,(H,34,36)
InChIKeyPKAZDSQGYNJUQO-UHFFFAOYSA-N
XLogP7.74
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine (CID 59427291) is N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine is FC(F)Oc1cnc2c(Sc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is PKAZDSQGYNJUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N5OS/c30-29(31)37-20-16-24-27(33-17-20)25(14-15-32-24)38-21-12-10-19(11-13-21)34-28-23-9-5-4-8-22(23)26(35-36-28)18-6-2-1-3-7-18/h1-17,29H,(H,34,36).
What are the key properties of N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 523.57 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(difluoromethoxy)-1,5-naphthyridin-4-yl]sulfanyl]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 59427291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).