methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane

C20H23F3N2O2 — CID 144897889

IUPACmethyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane
SMILESCCC.COC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C17H15F3N2O2.C3H8/c1-24-16(23)12-6-13-9-22(10-15(13)21-7-12)8-11-2-4-14(5-3-11)17(18,19)20;1-3-2/h2-7H,8-10H2,1H3;3H2,1-2H3
InChIKeyJCAWYBSECBIGJZ-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.82
Rot. Bonds3

About methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane

methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane (PubChem CID 144897889) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane.

Molecular Properties

Compound Namemethyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane
PubChem CID144897889
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Namemethyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane
SMILESCCC.COC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C17H15F3N2O2.C3H8/c1-24-16(23)12-6-13-9-22(10-15(13)21-7-12)8-11-2-4-14(5-3-11)17(18,19)20;1-3-2/h2-7H,8-10H2,1H3;3H2,1-2H3
InChIKeyJCAWYBSECBIGJZ-UHFFFAOYSA-N
XLogP4.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane?
The IUPAC name of methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane (CID 144897889) is methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane.
What is the SMILES notation for methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane?
The canonical SMILES for methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane is CCC.COC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane?
The InChIKey is JCAWYBSECBIGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2.C3H8/c1-24-16(23)12-6-13-9-22(10-15(13)21-7-12)8-11-2-4-14(5-3-11)17(18,19)20;1-3-2/h2-7H,8-10H2,1H3;3H2,1-2H3.
What are the key properties of methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane?
methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane has a molecular weight of 380.41 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate;propane is sourced from PubChem (CID 144897889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).