acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc

C54H46F12N8O11Zn — CID 160853700

IUPACacetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
SMILESCC(=O)O.CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.[Zn]
InChIInChI=1S/C26H20F6N4O5.C26H22F6N4O4.C2H4O2.Zn/c1-35-22-21(23(38)36(24(35)39)8-3-9-40-14-37)18(10-15-6-7-20(33-12-15)26(30,31)32)19(13-34-22)41-17-5-2-4-16(11-17)25(27,28)29;1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)26(30,31)32)17(13-34-22(20)35(2)24(36)39)40-16-7-5-6-15(11-16)25(27,28)29;1-2(3)4;/h2,4-7,11-14H,3,8-10H2,1H3;5-9,11-13,21,37H,3-4,10H2,1-2H3;1H3,(H,3,4);
InChIKeyMNRRWRJEVBKPHC-UHFFFAOYSA-N
MW1276.37 g/mol
LogP9.76
Rot. Bonds16

About acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc

acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc (PubChem CID 160853700) has the molecular formula C54H46F12N8O11Zn and a molecular weight of 1276.37 g/mol. Its IUPAC name is acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc.

Molecular Properties

Compound Nameacetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
PubChem CID160853700
Molecular FormulaC54H46F12N8O11Zn
Molecular Weight1276.37 g/mol
Exact Mass1274.24
IUPAC Nameacetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
SMILESCC(=O)O.CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.[Zn]
InChIInChI=1S/C26H20F6N4O5.C26H22F6N4O4.C2H4O2.Zn/c1-35-22-21(23(38)36(24(35)39)8-3-9-40-14-37)18(10-15-6-7-20(33-12-15)26(30,31)32)19(13-34-22)41-17-5-2-4-16(11-17)25(27,28)29;1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)26(30,31)32)17(13-34-22(20)35(2)24(36)39)40-16-7-5-6-15(11-16)25(27,28)29;1-2(3)4;/h2,4-7,11-14H,3,8-10H2,1H3;5-9,11-13,21,37H,3-4,10H2,1-2H3;1H3,(H,3,4);
InChIKeyMNRRWRJEVBKPHC-UHFFFAOYSA-N
XLogP9.76
TPSA241.85 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.37
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc with MolForge

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Related Compounds

3-(3-hydroxypropyl)-1-methyl-6-(3-(trifluoromethoxy)phenoxy)-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875472
3-(3-hydroxypropyl)-1-methyl-6-(3-(trifluoromethyl)phenoxy)-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875482
3-(3-hydroxypropyl)-1-methyl-6-(5-methylpyridin-3-yloxy)-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875507
6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875523
6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate
CID 87192076
3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
CID 118875432
5-((4-chlorophenyl)(hydroxy)methyl)-1-methyl-3-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-6-(6-(trifluoromethyl)pyridin-3-yloxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875493
5-(hydroxy(6-(trifluoromethyl)-pyridin-3-yl)methyl)-1-methyl-3-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-6-(3-(trifluoromethoxy)phenoxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875506
5-(hydroxy(6-(trifluoromethyl)pyridin-3-yl)methyl)-1-methyl-6-(5-methylpyridin-3-yloxy)-3-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)pyrido[2,3-d]pyrimidine-2,4 (1H,3H)-dione
CID 118875518
5-(hydroxy(4-(trifluoromethyl)phenyl)methyl)-1-methyl-3-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-6-(3-(trifluoromethyl)phenoxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875541
3-(1-methyl-2,4-dioxo-6-(3-(trifluoromethyl)phenoxy)-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1,2-dihydropyrido[2,3-d]pyrimidin-3(4H)-yl)propyl formate
CID 118875881
5-(hydroxy(6-(trifluoromethyl)pyridin-3-yl)methyl)-1-methyl-3-(3-((tetrahydro-2H-pyran-2-yl)oxy)propyl)-6-(3-(trifluoromethyl)phenoxy)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875884

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?
The IUPAC name of acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc (CID 160853700) is acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc.
What is the SMILES notation for acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?
The canonical SMILES for acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc is CC(=O)O.CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O.Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.[Zn].
What is the InChIKey of acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?
The InChIKey is MNRRWRJEVBKPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O5.C26H22F6N4O4.C2H4O2.Zn/c1-35-22-21(23(38)36(24(35)39)8-3-9-40-14-37)18(10-15-6-7-20(33-12-15)26(30,31)32)19(13-34-22)41-17-5-2-4-16(11-17)25(27,28)29;1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)26(30,31)32)17(13-34-22(20)35(2)24(36)39)40-16-7-5-6-15(11-16)25(27,28)29;1-2(3)4;/h2,4-7,11-14H,3,8-10H2,1H3;5-9,11-13,21,37H,3-4,10H2,1-2H3;1H3,(H,3,4);.
What are the key properties of acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc?
acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc has a molecular weight of 1276.37 g/mol, XLogP of 9.76, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc is sourced from PubChem (CID 160853700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).