8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C22H23F3N4O — CID 170022264

IUPAC8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1c[nH]c2ncc(-c3cc4c(c(CN(C)C)c3)C(=O)N(CC(F)(F)F)CC4)cc12
InChIInChI=1S/C22H23F3N4O/c1-13-9-26-20-18(13)8-16(10-27-20)15-6-14-4-5-29(12-22(23,24)25)21(30)19(14)17(7-15)11-28(2)3/h6-10H,4-5,11-12H2,1-3H3,(H,26,27)
InChIKeyHHQRPPSVYPODFI-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.16
Rot. Bonds4

About 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 170022264) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID170022264
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1c[nH]c2ncc(-c3cc4c(c(CN(C)C)c3)C(=O)N(CC(F)(F)F)CC4)cc12
InChIInChI=1S/C22H23F3N4O/c1-13-9-26-20-18(13)8-16(10-27-20)15-6-14-4-5-29(12-22(23,24)25)21(30)19(14)17(7-15)11-28(2)3/h6-10H,4-5,11-12H2,1-3H3,(H,26,27)
InChIKeyHHQRPPSVYPODFI-UHFFFAOYSA-N
XLogP4.16
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 170022264) is 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is Cc1c[nH]c2ncc(-c3cc4c(c(CN(C)C)c3)C(=O)N(CC(F)(F)F)CC4)cc12.
What is the InChIKey of 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is HHQRPPSVYPODFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-13-9-26-20-18(13)8-16(10-27-20)15-6-14-4-5-29(12-22(23,24)25)21(30)19(14)17(7-15)11-28(2)3/h6-10H,4-5,11-12H2,1-3H3,(H,26,27).
What are the key properties of 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 416.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 170022264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).