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

C23H14F3N5O4S — CID 73438211

IUPAC9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C23H14F3N5O4S/c1-36(34,35)18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26/h2-11H,1H3,(H,30,32,33)
InChIKeyADZNPROAAPRXBV-UHFFFAOYSA-N
MW513.46 g/mol
LogP3.11
Rot. Bonds3

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

9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438211) has the molecular formula C23H14F3N5O4S and a molecular weight of 513.46 g/mol. Its IUPAC name is 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438211
Molecular FormulaC23H14F3N5O4S
Molecular Weight513.46 g/mol
Exact Mass513.07
IUPAC Name9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C23H14F3N5O4S/c1-36(34,35)18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26/h2-11H,1H3,(H,30,32,33)
InChIKeyADZNPROAAPRXBV-UHFFFAOYSA-N
XLogP3.11
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 53.11
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 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438211) is 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is ADZNPROAAPRXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O4S/c1-36(34,35)18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26/h2-11H,1H3,(H,30,32,33).
What are the key properties of 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 513.46 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).