methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate

C17H14F3IN2O3 — CID 142336744

IUPACmethyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate
SMILESCOC(=O)c1c(I)cn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C[C@@H]2C
InChIInChI=1S/C17H14F3IN2O3/c1-9-7-23(11-5-3-10(4-6-11)17(18,19)20)15(24)14-13(16(25)26-2)12(21)8-22(9)14/h3-6,8-9H,7H2,1-2H3/t9-/m0/s1
InChIKeyFGUIOAPFNQQXSF-VIFPVBQESA-N
MW478.21 g/mol
LogP4.12
Rot. Bonds2

About methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate

methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate (PubChem CID 142336744) has the molecular formula C17H14F3IN2O3 and a molecular weight of 478.21 g/mol. Its IUPAC name is methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate
PubChem CID142336744
Molecular FormulaC17H14F3IN2O3
Molecular Weight478.21 g/mol
Exact Mass478.00
IUPAC Namemethyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate
SMILESCOC(=O)c1c(I)cn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C[C@@H]2C
InChIInChI=1S/C17H14F3IN2O3/c1-9-7-23(11-5-3-10(4-6-11)17(18,19)20)15(24)14-13(16(25)26-2)12(21)8-22(9)14/h3-6,8-9H,7H2,1-2H3/t9-/m0/s1
InChIKeyFGUIOAPFNQQXSF-VIFPVBQESA-N
XLogP4.12
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.21
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate?
The IUPAC name of methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate (CID 142336744) is methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate.
What is the SMILES notation for methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate?
The canonical SMILES for methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate is COC(=O)c1c(I)cn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C[C@@H]2C.
What is the InChIKey of methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is FGUIOAPFNQQXSF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14F3IN2O3/c1-9-7-23(11-5-3-10(4-6-11)17(18,19)20)15(24)14-13(16(25)26-2)12(21)8-22(9)14/h3-6,8-9H,7H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate?
methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 478.21 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 142336744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).