2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

C84H65ClF32N24O4 — CID 160599349

IUPAC2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.CN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc21.CN1C(=O)[C@@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.CN1C(=O)[C@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.Fc1ccc(-c2ncc[nH]2)c(F)c1
InChIInChI=1S/3C21H16F8N6O.C12H11ClF6N4O.C9H6F2N2/c3*1-33-15-10-31-19(35-7-5-30-16(35)12-3-2-11(22)8-13(12)23)32-17(15)34(6-4-20(24,25)26)14(18(33)36)9-21(27,28)29;1-22-7-5-20-10(13)21-8(7)23(3-2-11(14,15)16)6(9(22)24)4-12(17,18)19;10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h3*2-3,5,7-8,10,14H,4,6,9H2,1H3;5-6H,2-4H2,1H3;1-5H,(H,12,13)/t2*14-;;;/m10.../s1
InChIKeyREBIXXXMENBIQY-UQEZSFNJSA-N
MW2118.00 g/mol
LogP19.53
Rot. Bonds19

About 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 160599349) has the molecular formula C84H65ClF32N24O4 and a molecular weight of 2118.00 g/mol. Its IUPAC name is 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID160599349
Molecular FormulaC84H65ClF32N24O4
Molecular Weight2118.00 g/mol
Exact Mass2116.48
IUPAC Name2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.CN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc21.CN1C(=O)[C@@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.CN1C(=O)[C@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.Fc1ccc(-c2ncc[nH]2)c(F)c1
InChIInChI=1S/3C21H16F8N6O.C12H11ClF6N4O.C9H6F2N2/c3*1-33-15-10-31-19(35-7-5-30-16(35)12-3-2-11(22)8-13(12)23)32-17(15)34(6-4-20(24,25)26)14(18(33)36)9-21(27,28)29;1-22-7-5-20-10(13)21-8(7)23(3-2-11(14,15)16)6(9(22)24)4-12(17,18)19;10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h3*2-3,5,7-8,10,14H,4,6,9H2,1H3;5-6H,2-4H2,1H3;1-5H,(H,12,13)/t2*14-;;;/m10.../s1
InChIKeyREBIXXXMENBIQY-UQEZSFNJSA-N
XLogP19.53
TPSA279.46 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.00
LogP ≤ 519.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 160599349) is 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.CN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc21.CN1C(=O)[C@@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.CN1C(=O)[C@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3F)ncc21.Fc1ccc(-c2ncc[nH]2)c(F)c1.
What is the InChIKey of 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is REBIXXXMENBIQY-UQEZSFNJSA-N. The full InChI is InChI=1S/3C21H16F8N6O.C12H11ClF6N4O.C9H6F2N2/c3*1-33-15-10-31-19(35-7-5-30-16(35)12-3-2-11(22)8-13(12)23)32-17(15)34(6-4-20(24,25)26)14(18(33)36)9-21(27,28)29;1-22-7-5-20-10(13)21-8(7)23(3-2-11(14,15)16)6(9(22)24)4-12(17,18)19;10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h3*2-3,5,7-8,10,14H,4,6,9H2,1H3;5-6H,2-4H2,1H3;1-5H,(H,12,13)/t2*14-;;;/m10.../s1.
What are the key properties of 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 2118.00 g/mol, XLogP of 19.53, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;2-(2,4-difluorophenyl)-1H-imidazole;2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7S)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-[2-(2,4-difluorophenyl)imidazol-1-yl]-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 160599349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).