methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

C20H21F3N2O2 — CID 123781013

IUPACmethyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2C(C)C
InChIInChI=1S/C20H21F3N2O2/c1-12(2)18-17-15(8-14(9-24-17)19(26)27-3)11-25(18)10-13-4-6-16(7-5-13)20(21,22)23/h4-9,12,18H,10-11H2,1-3H3
InChIKeyXOOVTCNAUMLTHQ-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.60
Rot. Bonds4

About methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 123781013) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID123781013
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Namemethyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2C(C)C
InChIInChI=1S/C20H21F3N2O2/c1-12(2)18-17-15(8-14(9-24-17)19(26)27-3)11-25(18)10-13-4-6-16(7-5-13)20(21,22)23/h4-9,12,18H,10-11H2,1-3H3
InChIKeyXOOVTCNAUMLTHQ-UHFFFAOYSA-N
XLogP4.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 123781013) is methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2C(C)C.
What is the InChIKey of methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is XOOVTCNAUMLTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-12(2)18-17-15(8-14(9-24-17)19(26)27-3)11-25(18)10-13-4-6-16(7-5-13)20(21,22)23/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 123781013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).