[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine

C26H27FN4 — CID 67141855

IUPAC[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine
SMILESCc1c(C)n(Cc2cccc(F)c2)c2c(N3CCc4ccccc4C3)nc(CN)cc12
InChIInChI=1S/C26H27FN4/c1-17-18(2)31(15-19-6-5-9-22(27)12-19)25-24(17)13-23(14-28)29-26(25)30-11-10-20-7-3-4-8-21(20)16-30/h3-9,12-13H,10-11,14-16,28H2,1-2H3
InChIKeyXTZWMDGLHWSUJF-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.86
Rot. Bonds4

About [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine (PubChem CID 67141855) has the molecular formula C26H27FN4 and a molecular weight of 414.53 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine.

Molecular Properties

Compound Name[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine
PubChem CID67141855
Molecular FormulaC26H27FN4
Molecular Weight414.53 g/mol
Exact Mass414.22
IUPAC Name[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine
SMILESCc1c(C)n(Cc2cccc(F)c2)c2c(N3CCc4ccccc4C3)nc(CN)cc12
InChIInChI=1S/C26H27FN4/c1-17-18(2)31(15-19-6-5-9-22(27)12-19)25-24(17)13-23(14-28)29-26(25)30-11-10-20-7-3-4-8-21(20)16-30/h3-9,12-13H,10-11,14-16,28H2,1-2H3
InChIKeyXTZWMDGLHWSUJF-UHFFFAOYSA-N
XLogP4.86
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-morpholin-4-ylmethanone
CID 67141082
2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67141702
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-morpholin-4-ylmethanone;hydrochloride
CID 67141081
2-[3-bromo-1-[(3-fluorophenyl)methyl]-2-methylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142075
1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
CID 67142774
[1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate
CID 67142776
2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67141212
[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate
CID 67143448
1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
CID 67142593
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-morpholin-4-ylmethanone
CID 67141243
methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate
CID 67142772
2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142140

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine?
The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine (CID 67141855) is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine.
What is the SMILES notation for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine?
The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine is Cc1c(C)n(Cc2cccc(F)c2)c2c(N3CCc4ccccc4C3)nc(CN)cc12.
What is the InChIKey of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine?
The InChIKey is XTZWMDGLHWSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4/c1-17-18(2)31(15-19-6-5-9-22(27)12-19)25-24(17)13-23(14-28)29-26(25)30-11-10-20-7-3-4-8-21(20)16-30/h3-9,12-13H,10-11,14-16,28H2,1-2H3.
What are the key properties of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine?
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine has a molecular weight of 414.53 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine is sourced from PubChem (CID 67141855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).