5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C21H15F6N5O5 — CID 87120467

IUPAC5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14F3N5O3.C2HF3O2/c1-29-12-5-9(16(21)22)4-11(6-12)25-18-23-8-13(20)17(27-18)24-10-2-3-15-14(7-10)26-19(28)30-15;3-2(4,5)1(6)7/h2-8,16H,1H3,(H,26,28)(H2,23,24,25,27);(H,6,7)
InChIKeyNWODTCNZENWTOY-UHFFFAOYSA-N
MW531.37 g/mol
LogP5.12
Rot. Bonds6

About 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 87120467) has the molecular formula C21H15F6N5O5 and a molecular weight of 531.37 g/mol. Its IUPAC name is 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID87120467
Molecular FormulaC21H15F6N5O5
Molecular Weight531.37 g/mol
Exact Mass531.10
IUPAC Name5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14F3N5O3.C2HF3O2/c1-29-12-5-9(16(21)22)4-11(6-12)25-18-23-8-13(20)17(27-18)24-10-2-3-15-14(7-10)26-19(28)30-15;3-2(4,5)1(6)7/h2-8,16H,1H3,(H,26,28)(H2,23,24,25,27);(H,6,7)
InChIKeyNWODTCNZENWTOY-UHFFFAOYSA-N
XLogP5.12
TPSA142.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.37
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713484
2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate
CID 161170211
5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655409
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071392
methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 56651984
5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56652674
N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
CID 66713473
[2-(4-fluoro-3-methoxy-5-methylanilino)-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate
CID 66713757
methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713546
N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide
CID 87120377

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 87120467) is 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is COc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NWODTCNZENWTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3.C2HF3O2/c1-29-12-5-9(16(21)22)4-11(6-12)25-18-23-8-13(20)17(27-18)24-10-2-3-15-14(7-10)26-19(28)30-15;3-2(4,5)1(6)7/h2-8,16H,1H3,(H,26,28)(H2,23,24,25,27);(H,6,7).
What are the key properties of 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 531.37 g/mol, XLogP of 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87120467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).