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

C23H24FN3O2S — CID 58317876

IUPACN-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1cnc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)c(F)c1
InChIInChI=1S/C23H24FN3O2S/c1-15-11-21(24)23(25-13-15)20-12-18(8-7-16(20)2)26-22-6-4-5-17-14-27(30(3,28)29)10-9-19(17)22/h4-8,11-13,26H,9-10,14H2,1-3H3
InChIKeyFIQWCQAJHRMPRG-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.57
Rot. Bonds4

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

N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58317876) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58317876
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC NameN-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1cnc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)c(F)c1
InChIInChI=1S/C23H24FN3O2S/c1-15-11-21(24)23(25-13-15)20-12-18(8-7-16(20)2)26-22-6-4-5-17-14-27(30(3,28)29)10-9-19(17)22/h4-8,11-13,26H,9-10,14H2,1-3H3
InChIKeyFIQWCQAJHRMPRG-UHFFFAOYSA-N
XLogP4.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 58317876) is N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1cnc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)c(F)c1.
What is the InChIKey of N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is FIQWCQAJHRMPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-15-11-21(24)23(25-13-15)20-12-18(8-7-16(20)2)26-22-6-4-5-17-14-27(30(3,28)29)10-9-19(17)22/h4-8,11-13,26H,9-10,14H2,1-3H3.
What are the key properties of N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[3-(3-fluoro-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 425.53 g/mol, XLogP of 4.57, 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-5-methyl-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58317876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).