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

C25H16F3N5O3 — CID 159349376

IUPAC9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C25H16F3N5O3/c1-13(34)9-16-6-5-14(11-29-16)19-7-8-20-21(31-19)22-18(12-30-20)23(35)32-24(36)33(22)17-4-2-3-15(10-17)25(26,27)28/h2-8,10-12H,9H2,1H3,(H,32,35,36)
InChIKeySQSHHRAAADCICE-UHFFFAOYSA-N
MW491.43 g/mol
LogP3.83
Rot. Bonds4

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

9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 159349376) has the molecular formula C25H16F3N5O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID159349376
Molecular FormulaC25H16F3N5O3
Molecular Weight491.43 g/mol
Exact Mass491.12
IUPAC Name9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C25H16F3N5O3/c1-13(34)9-16-6-5-14(11-29-16)19-7-8-20-21(31-19)22-18(12-30-20)23(35)32-24(36)33(22)17-4-2-3-15(10-17)25(26,27)28/h2-8,10-12H,9H2,1H3,(H,32,35,36)
InChIKeySQSHHRAAADCICE-UHFFFAOYSA-N
XLogP3.83
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinamide
CID 46911175
3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)pyrimido[5,4-c]quinoline-2,4(1H,3H)-dione
CID 46191628
US8653087, III-261
CID 68036003
N-[3-[6-(tert-butylamino)pyrazin-2-yl]-1,7-naphthyridin-6-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carboxamide
CID 138590183
1-methyl-4-oxo-N-[5-pyridin-2-yl-6-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-3-carboxamide
CID 57398897
6-(6-Amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide
CID 127035335
4-[4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
CID 127035981
6-(2-amino-4-pyridinyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-N-ethyl-1,5-naphthyridine-3-carboxamide
CID 156018757
[6-[(5-Fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166628391
[6-[[4-(2,3-Dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166633796
5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 155927613
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 163486136

Frequently Asked Questions

What is the IUPAC name of 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 159349376) is 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is SQSHHRAAADCICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O3/c1-13(34)9-16-6-5-14(11-29-16)19-7-8-20-21(31-19)22-18(12-30-20)23(35)32-24(36)33(22)17-4-2-3-15(10-17)25(26,27)28/h2-8,10-12H,9H2,1H3,(H,32,35,36).
What are the key properties of 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 491.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 159349376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).