(2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile

C18H14F4N4 — CID 145148112

IUPAC(2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile
SMILESN#C[C@@H](N)Cc1ccc(-c2ccc(C[C@@H](N)C#N)c(F)c2F)c(F)c1F
InChIInChI=1S/C18H14F4N4/c19-15-9(5-11(25)7-23)1-3-13(17(15)21)14-4-2-10(6-12(26)8-24)16(20)18(14)22/h1-4,11-12H,5-6,25-26H2/t11-,12+
InChIKeyHMLGTQWUINFKBJ-TXEJJXNPSA-N
MW362.33 g/mol
LogP2.70
Rot. Bonds5

About (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile

(2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile (PubChem CID 145148112) has the molecular formula C18H14F4N4 and a molecular weight of 362.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile
PubChem CID145148112
Molecular FormulaC18H14F4N4
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Name(2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile
SMILESN#C[C@@H](N)Cc1ccc(-c2ccc(C[C@@H](N)C#N)c(F)c2F)c(F)c1F
InChIInChI=1S/C18H14F4N4/c19-15-9(5-11(25)7-23)1-3-13(17(15)21)14-4-2-10(6-12(26)8-24)16(20)18(14)22/h1-4,11-12H,5-6,25-26H2/t11-,12+
InChIKeyHMLGTQWUINFKBJ-TXEJJXNPSA-N
XLogP2.70
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-fluorophenyl)propanenitrile
CID 45090820
2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile
CID 82054462
2-amino-3-(2,3-dichlorophenyl)propanenitrile
CID 152753494
2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile
CID 118308834
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
CID 116851139
2-amino-3-(4-iodophenyl)propanenitrile
CID 67269267
(2S)-2-amino-3-(4-hydroxyphenyl)propanenitrile
CID 69314072
(2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile
CID 170711317
3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile
CID 170280646
2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile
CID 175406498
2-amino-3-(2,3,4-trifluorophenyl)propan-1-ol;hydrochloride
CID 170892136
acetylene;2,3-difluorobicyclo[2.2.0]hexa-1,3,5-triene
CID 174821315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile?
The IUPAC name of (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile (CID 145148112) is (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile?
The canonical SMILES for (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile is N#C[C@@H](N)Cc1ccc(-c2ccc(C[C@@H](N)C#N)c(F)c2F)c(F)c1F.
What is the InChIKey of (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile?
The InChIKey is HMLGTQWUINFKBJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H14F4N4/c19-15-9(5-11(25)7-23)1-3-13(17(15)21)14-4-2-10(6-12(26)8-24)16(20)18(14)22/h1-4,11-12H,5-6,25-26H2/t11-,12+.
What are the key properties of (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile?
(2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile has a molecular weight of 362.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile is sourced from PubChem (CID 145148112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).