N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C22H22FN3O2S — CID 57493290

IUPACN-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ncccc1F
InChIInChI=1S/C22H22FN3O2S/c1-15-8-9-17(13-19(15)22-20(23)6-4-11-24-22)25-21-7-3-5-16-14-26(29(2,27)28)12-10-18(16)21/h3-9,11,13,25H,10,12,14H2,1-2H3
InChIKeyMWHSWROZFNZYOR-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.26
Rot. Bonds4

About N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 57493290) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID57493290
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ncccc1F
InChIInChI=1S/C22H22FN3O2S/c1-15-8-9-17(13-19(15)22-20(23)6-4-11-24-22)25-21-7-3-5-16-14-26(29(2,27)28)12-10-18(16)21/h3-9,11,13,25H,10,12,14H2,1-2H3
InChIKeyMWHSWROZFNZYOR-UHFFFAOYSA-N
XLogP4.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine 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 N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 57493290) is N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ncccc1F.
What is the InChIKey of N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is MWHSWROZFNZYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-15-8-9-17(13-19(15)22-20(23)6-4-11-24-22)25-21-7-3-5-16-14-26(29(2,27)28)12-10-18(16)21/h3-9,11,13,25H,10,12,14H2,1-2H3.
What are the key properties of N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 411.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 57493290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).