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

C22H22FN3O2S — CID 57493255

IUPACN-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(F)cn1
InChIInChI=1S/C22H22FN3O2S/c1-15-6-8-18(12-20(15)21-9-7-17(23)13-24-21)25-22-5-3-4-16-14-26(29(2,27)28)11-10-19(16)22/h3-9,12-13,25H,10-11,14H2,1-2H3
InChIKeyAYGAOSVYYLFJGQ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.26
Rot. Bonds4

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

N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 57493255) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID57493255
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(F)cn1
InChIInChI=1S/C22H22FN3O2S/c1-15-6-8-18(12-20(15)21-9-7-17(23)13-24-21)25-22-5-3-4-16-14-26(29(2,27)28)11-10-19(16)22/h3-9,12-13,25H,10-11,14H2,1-2H3
InChIKeyAYGAOSVYYLFJGQ-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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 57493255) is N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(F)cn1.
What is the InChIKey of N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is AYGAOSVYYLFJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-15-6-8-18(12-20(15)21-9-7-17(23)13-24-21)25-22-5-3-4-16-14-26(29(2,27)28)11-10-19(16)22/h3-9,12-13,25H,10-11,14H2,1-2H3.
What are the key properties of N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[3-(5-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-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 57493255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).