(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine

C23H27F3N4O4S — CID 155003805

IUPAC(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
SMILESCOCCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC[C@@](CF)(S(C)(=O)=O)C(N)=N3)c2)cn1
InChIInChI=1S/C23H27F3N4O4S/c1-22(6-7-23(14-24,21(27)30-22)35(3,31)32)16-10-15(4-5-17(16)25)11-18(26)19-12-29-20(13-28-19)34-9-8-33-2/h4-5,10-13H,6-9,14H2,1-3H3,(H2,27,30)/b18-11-/t22-,23-/m0/s1
InChIKeyUOLBQYAJBBWXCQ-KROPJITGSA-N
MW512.55 g/mol
LogP3.23
Rot. Bonds9

About (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine

(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine (PubChem CID 155003805) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine.

Molecular Properties

Compound Name(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
PubChem CID155003805
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC Name(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
SMILESCOCCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC[C@@](CF)(S(C)(=O)=O)C(N)=N3)c2)cn1
InChIInChI=1S/C23H27F3N4O4S/c1-22(6-7-23(14-24,21(27)30-22)35(3,31)32)16-10-15(4-5-17(16)25)11-18(26)19-12-29-20(13-28-19)34-9-8-33-2/h4-5,10-13H,6-9,14H2,1-3H3,(H2,27,30)/b18-11-/t22-,23-/m0/s1
InChIKeyUOLBQYAJBBWXCQ-KROPJITGSA-N
XLogP3.23
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-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 (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine?
The IUPAC name of (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine (CID 155003805) is (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine.
What is the SMILES notation for (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine?
The canonical SMILES for (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine is COCCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC[C@@](CF)(S(C)(=O)=O)C(N)=N3)c2)cn1.
What is the InChIKey of (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine?
The InChIKey is UOLBQYAJBBWXCQ-KROPJITGSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c1-22(6-7-23(14-24,21(27)30-22)35(3,31)32)16-10-15(4-5-17(16)25)11-18(26)19-12-29-20(13-28-19)34-9-8-33-2/h4-5,10-13H,6-9,14H2,1-3H3,(H2,27,30)/b18-11-/t22-,23-/m0/s1.
What are the key properties of (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine?
(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine has a molecular weight of 512.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-methoxyethoxy)pyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine is sourced from PubChem (CID 155003805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).