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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Related Compounds

(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 142336780
(4S)-4-methyl-N-(2-methyl-3-pyridinyl)-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336701
4-methyl-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693704
N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693863
ethyl 4-[[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]piperidine-1-carboxylate
CID 142336797
6-methoxy-N-[7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridine-3-carboxamide
CID 145008379
3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693738
N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide
CID 142336811
ethane;7-methyl-N-(oxetan-3-yl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 145008164
2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693712
(7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118696560
(7S)-3-(aminomethyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118700910

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).