(2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile

C12H9ClF3N3O2 — CID 2394145

IUPAC(2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile
SMILESC=C(N)[C@H](C#N)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C12H9ClF3N3O2/c1-6(18)8(3-17)10(20)5-19-4-7(12(14,15)16)2-9(13)11(19)21/h2,4,8H,1,5,18H2/t8-/m0/s1
InChIKeyWVGFSAQCLHXZOT-QMMMGPOBSA-N
MW319.67 g/mol
LogP1.70
Rot. Bonds4

About (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile

(2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile (PubChem CID 2394145) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile.

Molecular Properties

Compound Name(2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile
PubChem CID2394145
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name(2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile
SMILESC=C(N)[C@H](C#N)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C12H9ClF3N3O2/c1-6(18)8(3-17)10(20)5-19-4-7(12(14,15)16)2-9(13)11(19)21/h2,4,8H,1,5,18H2/t8-/m0/s1
InChIKeyWVGFSAQCLHXZOT-QMMMGPOBSA-N
XLogP1.70
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile?
The IUPAC name of (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile (CID 2394145) is (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile.
What is the SMILES notation for (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile?
The canonical SMILES for (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile is C=C(N)[C@H](C#N)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile?
The InChIKey is WVGFSAQCLHXZOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-6(18)8(3-17)10(20)5-19-4-7(12(14,15)16)2-9(13)11(19)21/h2,4,8H,1,5,18H2/t8-/m0/s1.
What are the key properties of (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile?
(2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile has a molecular weight of 319.67 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]but-3-enenitrile is sourced from PubChem (CID 2394145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).