(2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine

C15H21F2N3O2S — CID 162413823

IUPAC(2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine
SMILESCCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(N)ccc2F)N=C1N
InChIInChI=1S/C15H21F2N3O2S/c1-3-23(21,22)14(2)6-7-15(9-16,20-13(14)19)11-8-10(18)4-5-12(11)17/h4-5,8H,3,6-7,9,18H2,1-2H3,(H2,19,20)/t14-,15-/m1/s1
InChIKeyZUZDGHXKXABVIF-HUUCEWRRSA-N
MW345.42 g/mol
LogP1.92
Rot. Bonds4

About (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine

(2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine (PubChem CID 162413823) has the molecular formula C15H21F2N3O2S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine.

Molecular Properties

Compound Name(2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine
PubChem CID162413823
Molecular FormulaC15H21F2N3O2S
Molecular Weight345.42 g/mol
Exact Mass345.13
IUPAC Name(2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine
SMILESCCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(N)ccc2F)N=C1N
InChIInChI=1S/C15H21F2N3O2S/c1-3-23(21,22)14(2)6-7-15(9-16,20-13(14)19)11-8-10(18)4-5-12(11)17/h4-5,8H,3,6-7,9,18H2,1-2H3,(H2,19,20)/t14-,15-/m1/s1
InChIKeyZUZDGHXKXABVIF-HUUCEWRRSA-N
XLogP1.92
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine?
The IUPAC name of (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine (CID 162413823) is (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine.
What is the SMILES notation for (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine?
The canonical SMILES for (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine is CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(N)ccc2F)N=C1N.
What is the InChIKey of (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine?
The InChIKey is ZUZDGHXKXABVIF-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21F2N3O2S/c1-3-23(21,22)14(2)6-7-15(9-16,20-13(14)19)11-8-10(18)4-5-12(11)17/h4-5,8H,3,6-7,9,18H2,1-2H3,(H2,19,20)/t14-,15-/m1/s1.
What are the key properties of (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine?
(2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine has a molecular weight of 345.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(5-amino-2-fluorophenyl)-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-6-amine is sourced from PubChem (CID 162413823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).