5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

C34H24Cl2F6N8O4 — CID 160711316

IUPAC5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl.Nc1nccc(-c2cc(C(=O)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1
InChIInChI=1S/C18H14ClF3N4O2.C16H10ClF3N4O2/c1-2-28-16(27)11-8-14(13-5-6-24-17(23)26-13)25-15(11)10-7-9(18(20,21)22)3-4-12(10)19;17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(25)26)6-12(23-13)11-3-4-22-15(21)24-11/h3-8,25H,2H2,1H3,(H2,23,24,26);1-6,23H,(H,25,26)(H2,21,22,24)
InChIKeyRRWXYCJMIXWATJ-UHFFFAOYSA-N
MW793.51 g/mol
LogP8.66
Rot. Bonds7

About 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 160711316) has the molecular formula C34H24Cl2F6N8O4 and a molecular weight of 793.51 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID160711316
Molecular FormulaC34H24Cl2F6N8O4
Molecular Weight793.51 g/mol
Exact Mass792.12
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl.Nc1nccc(-c2cc(C(=O)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1
InChIInChI=1S/C18H14ClF3N4O2.C16H10ClF3N4O2/c1-2-28-16(27)11-8-14(13-5-6-24-17(23)26-13)25-15(11)10-7-9(18(20,21)22)3-4-12(10)19;17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(25)26)6-12(23-13)11-3-4-22-15(21)24-11/h3-8,25H,2H2,1H3,(H2,23,24,26);1-6,23H,(H,25,26)(H2,21,22,24)
InChIKeyRRWXYCJMIXWATJ-UHFFFAOYSA-N
XLogP8.66
TPSA198.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.51
LogP ≤ 58.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

5-(2-Aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid
CID 45121030
5-(2-Aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylic acid
CID 45121031
1H-Pyrrole-3-carboxylic acid, 5-(2-amino-4-pyrimidinyl)-2-(2-chloro-4-fluorophenyl)-
CID 45121034
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 68607454
ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate
CID 68948288
ethyl 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate
CID 68948797
ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate
CID 68950677
5-(2-amino-pyrimidin-4-yl)-2-(2-chloro-5-trifluoromethyl-phenyl)-1H-pyrrole-3-carboxylic acid
CID 70979618
ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 70979619
ethyl 5-(2-aminopyrimidin-4-yl)-2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 70979712
ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 71239574
ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 71239893

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 160711316) is 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl.Nc1nccc(-c2cc(C(=O)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is RRWXYCJMIXWATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2.C16H10ClF3N4O2/c1-2-28-16(27)11-8-14(13-5-6-24-17(23)26-13)25-15(11)10-7-9(18(20,21)22)3-4-12(10)19;17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(25)26)6-12(23-13)11-3-4-22-15(21)24-11/h3-8,25H,2H2,1H3,(H2,23,24,26);1-6,23H,(H,25,26)(H2,21,22,24).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 793.51 g/mol, XLogP of 8.66, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid;ethyl 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 160711316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).