2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one

C28H23F3N6OS — CID 71112983

IUPAC2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
SMILESCSc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C28H23F3N6OS/c1-39-24-8-2-17(15-34-24)21-5-6-22-26(35-21)27-18(16-33-22)3-9-25(38)37(27)19-4-7-23(20(14-19)28(29,30)31)36-12-10-32-11-13-36/h2-9,14-16,32H,10-13H2,1H3
InChIKeyIVBKJSYRNCFBPV-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.15
Rot. Bonds4

About 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one

2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one (PubChem CID 71112983) has the molecular formula C28H23F3N6OS and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one.

Molecular Properties

Compound Name2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
PubChem CID71112983
Molecular FormulaC28H23F3N6OS
Molecular Weight548.59 g/mol
Exact Mass548.16
IUPAC Name2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
SMILESCSc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C28H23F3N6OS/c1-39-24-8-2-17(15-34-24)21-5-6-22-26(35-21)27-18(16-33-22)3-9-25(38)37(27)19-4-7-23(20(14-19)28(29,30)31)36-12-10-32-11-13-36/h2-9,14-16,32H,10-13H2,1H3
InChIKeyIVBKJSYRNCFBPV-UHFFFAOYSA-N
XLogP5.15
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one?
The IUPAC name of 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one (CID 71112983) is 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one.
What is the SMILES notation for 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one?
The canonical SMILES for 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one is CSc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one?
The InChIKey is IVBKJSYRNCFBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6OS/c1-39-24-8-2-17(15-34-24)21-5-6-22-26(35-21)27-18(16-33-22)3-9-25(38)37(27)19-4-7-23(20(14-19)28(29,30)31)36-12-10-32-11-13-36/h2-9,14-16,32H,10-13H2,1H3.
What are the key properties of 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one?
2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one has a molecular weight of 548.59 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one is sourced from PubChem (CID 71112983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).