2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H23Cl2FN2O3 — CID 163283036

IUPAC2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc([C@@](C)(O)CF)c2CCN1C(=O)Cc1c(Cl)cnc(CO)c1Cl
InChIInChI=1S/C21H23Cl2FN2O3/c1-12-13-4-3-5-16(21(2,29)11-24)14(13)6-7-26(12)19(28)8-15-17(22)9-25-18(10-27)20(15)23/h3-5,9,12,27,29H,6-8,10-11H2,1-2H3/t12-,21-/m0/s1
InChIKeyJKVWRFHODVGIOY-QKVFXAPYSA-N
MW441.33 g/mol
LogP3.75
Rot. Bonds5

About 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 163283036) has the molecular formula C21H23Cl2FN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID163283036
Molecular FormulaC21H23Cl2FN2O3
Molecular Weight441.33 g/mol
Exact Mass440.11
IUPAC Name2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc([C@@](C)(O)CF)c2CCN1C(=O)Cc1c(Cl)cnc(CO)c1Cl
InChIInChI=1S/C21H23Cl2FN2O3/c1-12-13-4-3-5-16(21(2,29)11-24)14(13)6-7-26(12)19(28)8-15-17(22)9-25-18(10-27)20(15)23/h3-5,9,12,27,29H,6-8,10-11H2,1-2H3/t12-,21-/m0/s1
InChIKeyJKVWRFHODVGIOY-QKVFXAPYSA-N
XLogP3.75
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 163283036) is 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cccc([C@@](C)(O)CF)c2CCN1C(=O)Cc1c(Cl)cnc(CO)c1Cl.
What is the InChIKey of 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JKVWRFHODVGIOY-QKVFXAPYSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O3/c1-12-13-4-3-5-16(21(2,29)11-24)14(13)6-7-26(12)19(28)8-15-17(22)9-25-18(10-27)20(15)23/h3-5,9,12,27,29H,6-8,10-11H2,1-2H3/t12-,21-/m0/s1.
What are the key properties of 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 441.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 163283036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).