1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C23H16FN5O4S — CID 129088709

IUPAC1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(CF)c5)c4c3n2)cn1
InChIInChI=1S/C23H16FN5O4S/c1-34(32,33)19-8-5-14(11-26-19)17-6-7-18-20(27-17)21-16(12-25-18)22(30)28-23(31)29(21)15-4-2-3-13(9-15)10-24/h2-9,11-12H,10H2,1H3,(H,28,30,31)
InChIKeyQCBJXLRITDCGHF-UHFFFAOYSA-N
MW477.48 g/mol
LogP2.56
Rot. Bonds4

About 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 129088709) has the molecular formula C23H16FN5O4S and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID129088709
Molecular FormulaC23H16FN5O4S
Molecular Weight477.48 g/mol
Exact Mass477.09
IUPAC Name1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(CF)c5)c4c3n2)cn1
InChIInChI=1S/C23H16FN5O4S/c1-34(32,33)19-8-5-14(11-26-19)17-6-7-18-20(27-17)21-16(12-25-18)22(30)28-23(31)29(21)15-4-2-3-13(9-15)10-24/h2-9,11-12H,10H2,1H3,(H,28,30,31)
InChIKeyQCBJXLRITDCGHF-UHFFFAOYSA-N
XLogP2.56
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 129088709) is 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(CF)c5)c4c3n2)cn1.
What is the InChIKey of 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is QCBJXLRITDCGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O4S/c1-34(32,33)19-8-5-14(11-26-19)17-6-7-18-20(27-17)21-16(12-25-18)22(30)28-23(31)29(21)15-4-2-3-13(9-15)10-24/h2-9,11-12H,10H2,1H3,(H,28,30,31).
What are the key properties of 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 477.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 129088709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).