(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol

C15H18F2N4O — CID 68609463

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cnccn1
InChIInChI=1S/C15H18F2N4O/c16-11-3-10(4-12(17)6-11)5-14(18)15(22)9-20-8-13-7-19-1-2-21-13/h1-4,6-7,14-15,20,22H,5,8-9,18H2/t14-,15+/m0/s1
InChIKeyMRPHEQHDHARXQH-LSDHHAIUSA-N
MW308.33 g/mol
LogP0.78
Rot. Bonds7

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol (PubChem CID 68609463) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol
PubChem CID68609463
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cnccn1
InChIInChI=1S/C15H18F2N4O/c16-11-3-10(4-12(17)6-11)5-14(18)15(22)9-20-8-13-7-19-1-2-21-13/h1-4,6-7,14-15,20,22H,5,8-9,18H2/t14-,15+/m0/s1
InChIKeyMRPHEQHDHARXQH-LSDHHAIUSA-N
XLogP0.78
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-N-(pyrazin-2-ylmethyl)ethanamine
CID 115405977
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487215
(2R,3S)-3-amino-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
CID 68608574
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487288
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 142662312
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol
CID 142662278
2,2-diethoxy-N-(pyrazin-2-ylmethyl)ethanamine
CID 79548304
(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-pyridin-3-ylbutan-2-ol
CID 69359579
2-(4-fluorophenyl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 62762139
1-[(3,5-difluorophenyl)methylamino]-3-methylbutan-2-ol
CID 109481996
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 68609026
N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 70884092

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol (CID 68609463) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cnccn1.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol?
The InChIKey is MRPHEQHDHARXQH-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H18F2N4O/c16-11-3-10(4-12(17)6-11)5-14(18)15(22)9-20-8-13-7-19-1-2-21-13/h1-4,6-7,14-15,20,22H,5,8-9,18H2/t14-,15+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol has a molecular weight of 308.33 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol is sourced from PubChem (CID 68609463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).