5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid

C18H11BrF6N4O3 — CID 87561197

IUPAC5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccnc(Nc3cc(Br)ccc3OC(F)(F)F)n2)n(CC(F)(F)F)c1
InChIInChI=1S/C18H11BrF6N4O3/c19-10-1-2-14(32-18(23,24)25)12(6-10)28-16-26-4-3-11(27-16)13-5-9(15(30)31)7-29(13)8-17(20,21)22/h1-7H,8H2,(H,30,31)(H,26,27,28)
InChIKeyLHXVDLVBFIRBEN-UHFFFAOYSA-N
MW525.20 g/mol
LogP5.61
Rot. Bonds6

About 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid

5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid (PubChem CID 87561197) has the molecular formula C18H11BrF6N4O3 and a molecular weight of 525.20 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
PubChem CID87561197
Molecular FormulaC18H11BrF6N4O3
Molecular Weight525.20 g/mol
Exact Mass523.99
IUPAC Name5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccnc(Nc3cc(Br)ccc3OC(F)(F)F)n2)n(CC(F)(F)F)c1
InChIInChI=1S/C18H11BrF6N4O3/c19-10-1-2-14(32-18(23,24)25)12(6-10)28-16-26-4-3-11(27-16)13-5-9(15(30)31)7-29(13)8-17(20,21)22/h1-7H,8H2,(H,30,31)(H,26,27,28)
InChIKeyLHXVDLVBFIRBEN-UHFFFAOYSA-N
XLogP5.61
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.20
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688
CID 68747695
CID 68747695
1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 68754071
tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 86665145
4-[[4-[2-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 56587968
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide
CID 88538658
3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid;ethyl 3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 157413653
N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917930
N-[4-bromo-2-(trifluoromethoxy)phenyl]-4,6-dichloro-1,3,5-triazin-2-amine
CID 103193533
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylimidazol-2-amine
CID 106583296

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid (CID 87561197) is 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid is O=C(O)c1cc(-c2ccnc(Nc3cc(Br)ccc3OC(F)(F)F)n2)n(CC(F)(F)F)c1.
What is the InChIKey of 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid?
The InChIKey is LHXVDLVBFIRBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF6N4O3/c19-10-1-2-14(32-18(23,24)25)12(6-10)28-16-26-4-3-11(27-16)13-5-9(15(30)31)7-29(13)8-17(20,21)22/h1-7H,8H2,(H,30,31)(H,26,27,28).
What are the key properties of 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid?
5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid has a molecular weight of 525.20 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 87561197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).