2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C21H19F3N4O — CID 162686954

IUPAC2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCN1CC(CC(F)(F)F)c2[nH]c(-c3ccnc(N)c3)c(-c3ccccc3)c2C1=O
InChIInChI=1S/C21H19F3N4O/c1-28-11-14(10-21(22,23)24)19-17(20(28)29)16(12-5-3-2-4-6-12)18(27-19)13-7-8-26-15(25)9-13/h2-9,14,27H,10-11H2,1H3,(H2,25,26)
InChIKeyPMDFLQMBILJPBR-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.45
Rot. Bonds3

About 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 162686954) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID162686954
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCN1CC(CC(F)(F)F)c2[nH]c(-c3ccnc(N)c3)c(-c3ccccc3)c2C1=O
InChIInChI=1S/C21H19F3N4O/c1-28-11-14(10-21(22,23)24)19-17(20(28)29)16(12-5-3-2-4-6-12)18(27-19)13-7-8-26-15(25)9-13/h2-9,14,27H,10-11H2,1H3,(H2,25,26)
InChIKeyPMDFLQMBILJPBR-UHFFFAOYSA-N
XLogP4.45
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 162686954) is 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is CN1CC(CC(F)(F)F)c2[nH]c(-c3ccnc(N)c3)c(-c3ccccc3)c2C1=O.
What is the InChIKey of 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is PMDFLQMBILJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-28-11-14(10-21(22,23)24)19-17(20(28)29)16(12-5-3-2-4-6-12)18(27-19)13-7-8-26-15(25)9-13/h2-9,14,27H,10-11H2,1H3,(H2,25,26).
What are the key properties of 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 400.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-pyridinyl)-5-methyl-3-phenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 162686954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).