6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one

C18H9Cl2F3N4OS — CID 59436013

IUPAC6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one
SMILESO=c1[nH]ccc2c(Nc3c(Cl)cc(SC(F)(F)F)cc3Cl)nc3ccncc3c12
InChIInChI=1S/C18H9Cl2F3N4OS/c19-11-5-8(29-18(21,22)23)6-12(20)15(11)27-16-9-1-4-25-17(28)14(9)10-7-24-3-2-13(10)26-16/h1-7H,(H,25,28)(H,26,27)
InChIKeyVHTXCBAPDFPIDI-UHFFFAOYSA-N
MW457.26 g/mol
LogP6.13
Rot. Bonds3

About 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one

6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one (PubChem CID 59436013) has the molecular formula C18H9Cl2F3N4OS and a molecular weight of 457.26 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one.

Molecular Properties

Compound Name6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one
PubChem CID59436013
Molecular FormulaC18H9Cl2F3N4OS
Molecular Weight457.26 g/mol
Exact Mass455.98
IUPAC Name6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one
SMILESO=c1[nH]ccc2c(Nc3c(Cl)cc(SC(F)(F)F)cc3Cl)nc3ccncc3c12
InChIInChI=1S/C18H9Cl2F3N4OS/c19-11-5-8(29-18(21,22)23)6-12(20)15(11)27-16-9-1-4-25-17(28)14(9)10-7-24-3-2-13(10)26-16/h1-7H,(H,25,28)(H,26,27)
InChIKeyVHTXCBAPDFPIDI-UHFFFAOYSA-N
XLogP6.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.26
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one?
The IUPAC name of 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one (CID 59436013) is 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one.
What is the SMILES notation for 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one?
The canonical SMILES for 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one is O=c1[nH]ccc2c(Nc3c(Cl)cc(SC(F)(F)F)cc3Cl)nc3ccncc3c12.
What is the InChIKey of 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one?
The InChIKey is VHTXCBAPDFPIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N4OS/c19-11-5-8(29-18(21,22)23)6-12(20)15(11)27-16-9-1-4-25-17(28)14(9)10-7-24-3-2-13(10)26-16/h1-7H,(H,25,28)(H,26,27).
What are the key properties of 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one?
6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one has a molecular weight of 457.26 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one is sourced from PubChem (CID 59436013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).