ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate

C22H15F3N2O4 — CID 4153674

IUPACethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2cnc(-c3ccco3)cc12
InChIInChI=1S/C22H15F3N2O4/c1-2-30-21(29)15-10-18(20(28)13-5-7-14(8-6-13)22(23,24)25)27-12-26-16(11-17(15)27)19-4-3-9-31-19/h3-12H,2H2,1H3
InChIKeyVZDUZDPSOMXBOX-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.02
Rot. Bonds5

About ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate

ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate (PubChem CID 4153674) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate
PubChem CID4153674
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Nameethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2cnc(-c3ccco3)cc12
InChIInChI=1S/C22H15F3N2O4/c1-2-30-21(29)15-10-18(20(28)13-5-7-14(8-6-13)22(23,24)25)27-12-26-16(11-17(15)27)19-4-3-9-31-19/h3-12H,2H2,1H3
InChIKeyVZDUZDPSOMXBOX-UHFFFAOYSA-N
XLogP5.02
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 3-(4-methoxybenzoyl)-7-(trifluoromethyl)indolizine-1-carboxylate
CID 170530629
ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 12018432
ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3461787
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
ethyl 3-(2,4-dimethoxyphenyl)-7-(4-methoxybenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4180564
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
ethyl 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 177207537
ethyl 7-(thiophene-2-carbonyl)-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4160728
ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4104333
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate (CID 4153674) is ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2cnc(-c3ccco3)cc12.
What is the InChIKey of ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The InChIKey is VZDUZDPSOMXBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-2-30-21(29)15-10-18(20(28)13-5-7-14(8-6-13)22(23,24)25)27-12-26-16(11-17(15)27)19-4-3-9-31-19/h3-12H,2H2,1H3.
What are the key properties of ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate?
ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate is sourced from PubChem (CID 4153674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).