9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C42H24F6N10O4S — CID 159474878

IUPAC9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1cc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12
InChIInChI=1S/C21H13F3N6O2.C21H11F3N4O2S/c1-29-10-11(8-26-29)15-5-6-16-17(27-15)18-14(9-25-16)19(31)28-20(32)30(18)13-4-2-3-12(7-13)21(22,23)24;22-21(23,24)12-2-1-3-13(8-12)28-18-14(19(29)27-20(28)30)9-25-16-5-4-15(26-17(16)18)11-6-7-31-10-11/h2-10H,1H3,(H,28,31,32);1-10H,(H,27,29,30)
InChIKeyLWGHWEPXQGQJKW-UHFFFAOYSA-N
MW878.78 g/mol
LogP7.41
Rot. Bonds4

About 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 159474878) has the molecular formula C42H24F6N10O4S and a molecular weight of 878.78 g/mol. Its IUPAC name is 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID159474878
Molecular FormulaC42H24F6N10O4S
Molecular Weight878.78 g/mol
Exact Mass878.16
IUPAC Name9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1cc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12
InChIInChI=1S/C21H13F3N6O2.C21H11F3N4O2S/c1-29-10-11(8-26-29)15-5-6-16-17(27-15)18-14(9-25-16)19(31)28-20(32)30(18)13-4-2-3-12(7-13)21(22,23)24;22-21(23,24)12-2-1-3-13(8-12)28-18-14(19(29)27-20(28)30)9-25-16-5-4-15(26-17(16)18)11-6-7-31-10-11/h2-10H,1H3,(H,28,31,32);1-10H,(H,27,29,30)
InChIKeyLWGHWEPXQGQJKW-UHFFFAOYSA-N
XLogP7.41
TPSA179.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.78
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione with MolForge

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Related Compounds

9-(6-Methylsulfanylpyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438010
9-(6-Methylsulfonylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438211
9-(6-Methylsulfanylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438264
9-(1-Methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438485
9-Thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438540
[2,4-Dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
CID 86303122
9-(1-Methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 90077604
1-[4-Piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 118328994
bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride
CID 158956889
9-(1H-isoindol-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;4-methylidene-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-2-one;9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 160099513
Disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
CID 86303121
1-[1-[(2S)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 90077578

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 159474878) is 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cn1cc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12.
What is the InChIKey of 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is LWGHWEPXQGQJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O2.C21H11F3N4O2S/c1-29-10-11(8-26-29)15-5-6-16-17(27-15)18-14(9-25-16)19(31)28-20(32)30(18)13-4-2-3-12(7-13)21(22,23)24;22-21(23,24)12-2-1-3-13(8-12)28-18-14(19(29)27-20(28)30)9-25-16-5-4-15(26-17(16)18)11-6-7-31-10-11/h2-10H,1H3,(H,28,31,32);1-10H,(H,27,29,30).
What are the key properties of 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 878.78 g/mol, XLogP of 7.41, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 159474878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).