tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea

C81H70F6N24O5 — CID 159118513

IUPACtris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESC.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cn1cc(-c2cnc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3n2)cn1
InChIInChI=1S/C20H15F3N6O2.3C20H17FN6O.CH4/c1-29-11-12(9-25-29)18-10-24-16-6-5-14(8-17(16)28-18)27-19(30)26-13-3-2-4-15(7-13)31-20(21,22)23;3*1-12-7-14(3-5-16(12)21)24-20(28)25-15-4-6-17-18(8-15)26-19(10-22-17)13-9-23-27(2)11-13;/h2-11H,1H3,(H2,26,27,30);3*3-11H,1-2H3,(H2,24,25,28);1H4
InChIKeyKFJSTPNFNDYEOS-UHFFFAOYSA-N
MW1573.60 g/mol
LogP17.57
Rot. Bonds13

About tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea

tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 159118513) has the molecular formula C81H70F6N24O5 and a molecular weight of 1573.60 g/mol. Its IUPAC name is tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Nametris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID159118513
Molecular FormulaC81H70F6N24O5
Molecular Weight1573.60 g/mol
Exact Mass1572.59
IUPAC Nametris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESC.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cn1cc(-c2cnc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3n2)cn1
InChIInChI=1S/C20H15F3N6O2.3C20H17FN6O.CH4/c1-29-11-12(9-25-29)18-10-24-16-6-5-14(8-17(16)28-18)27-19(30)26-13-3-2-4-15(7-13)31-20(21,22)23;3*1-12-7-14(3-5-16(12)21)24-20(28)25-15-4-6-17-18(8-15)26-19(10-22-17)13-9-23-27(2)11-13;/h2-11H,1H3,(H2,26,27,30);3*3-11H,1-2H3,(H2,24,25,28);1H4
InChIKeyKFJSTPNFNDYEOS-UHFFFAOYSA-N
XLogP17.57
TPSA348.15 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.60
LogP ≤ 517.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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Related Compounds

1-[2-Fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea;1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 87164154
1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 87164155
1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 87164262
1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 87164263
1-(3-chlorophenyl)-3-(2,4,5-trifluoro-3-quinoxalin-6-yloxyphenyl)urea;1-(3-fluorophenyl)-3-[3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]oxyphenyl]urea;1-[3-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 89719249
1-[4-[3-(1-Methylpyrazol-4-yl)quinoxalin-6-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 117903685
1-[4-Fluoro-3-(trifluoromethoxy)phenyl]-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
CID 142602259
1-[3-(1-Methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142602260
N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine
CID 157397717
N'-(3,4-difluoro-5-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine;N'-(3,5-dimethoxyphenyl)-N'-[3-(1,5-dimethylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(3,3,3-trifluoropropyl)ethane-1,2-diamine;methane
CID 157494555
N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N-(2,2-difluoropropyl)-N'-(3,5-dimethoxyphenyl)propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[6-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinolin-3-yl]pyrazol-1-yl]-N-methylacetamide
CID 157508673
N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol
CID 157508921

Frequently Asked Questions

What is the IUPAC name of tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 159118513) is tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea is C.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cc1cc(NC(=O)Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)ccc1F.Cn1cc(-c2cnc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3n2)cn1.
What is the InChIKey of tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is KFJSTPNFNDYEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2.3C20H17FN6O.CH4/c1-29-11-12(9-25-29)18-10-24-16-6-5-14(8-17(16)28-18)27-19(30)26-13-3-2-4-15(7-13)31-20(21,22)23;3*1-12-7-14(3-5-16(12)21)24-20(28)25-15-4-6-17-18(8-15)26-19(10-22-17)13-9-23-27(2)11-13;/h2-11H,1H3,(H2,26,27,30);3*3-11H,1-2H3,(H2,24,25,28);1H4.
What are the key properties of tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 1573.60 g/mol, XLogP of 17.57, 13 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(4-fluoro-3-methylphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea);methane;1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 159118513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).