(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine

C24H29F3N4O4S — CID 155003835

IUPAC(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
SMILESCOC[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC[C@@](CF)(S(C)(=O)=O)C(N)=N3)c2)cn1
InChIInChI=1S/C24H29F3N4O4S/c1-15(13-34-3)35-21-12-29-20(11-30-21)19(27)10-16-5-6-18(26)17(9-16)23(2)7-8-24(14-25,22(28)31-23)36(4,32)33/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H2,28,31)/b19-10-/t15-,23-,24-/m0/s1
InChIKeyCRBUAEVKNCOUPY-XICSUEHISA-N
MW526.58 g/mol
LogP3.62
Rot. Bonds9

About (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-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-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine (PubChem CID 155003835) has the molecular formula C24H29F3N4O4S and a molecular weight of 526.58 g/mol. Its IUPAC name is (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-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-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
PubChem CID155003835
Molecular FormulaC24H29F3N4O4S
Molecular Weight526.58 g/mol
Exact Mass526.19
IUPAC Name(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
SMILESCOC[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC[C@@](CF)(S(C)(=O)=O)C(N)=N3)c2)cn1
InChIInChI=1S/C24H29F3N4O4S/c1-15(13-34-3)35-21-12-29-20(11-30-21)19(27)10-16-5-6-18(26)17(9-16)23(2)7-8-24(14-25,22(28)31-23)36(4,32)33/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H2,28,31)/b19-10-/t15-,23-,24-/m0/s1
InChIKeyCRBUAEVKNCOUPY-XICSUEHISA-N
XLogP3.62
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-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-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine (CID 155003835) is (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-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-[(2S)-1-methoxypropan-2-yl]oxypyrazin-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-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine is COC[C@H](C)Oc1cnc(/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-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine?
The InChIKey is CRBUAEVKNCOUPY-XICSUEHISA-N. The full InChI is InChI=1S/C24H29F3N4O4S/c1-15(13-34-3)35-21-12-29-20(11-30-21)19(27)10-16-5-6-18(26)17(9-16)23(2)7-8-24(14-25,22(28)31-23)36(4,32)33/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H2,28,31)/b19-10-/t15-,23-,24-/m0/s1.
What are the key properties of (2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-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-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine has a molecular weight of 526.58 g/mol, XLogP of 3.62, 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-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine is sourced from PubChem (CID 155003835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).