3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one

C12H16ClF3N4O — CID 142210943

IUPAC3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one
SMILESNC[C@H](CC1CC1)Nc1ncc(Cl)n(CC(F)(F)F)c1=O
InChIInChI=1S/C12H16ClF3N4O/c13-9-5-18-10(11(21)20(9)6-12(14,15)16)19-8(4-17)3-7-1-2-7/h5,7-8H,1-4,6,17H2,(H,18,19)/t8-/m0/s1
InChIKeyPSDMOLVVMFWKLH-QMMMGPOBSA-N
MW324.73 g/mol
LogP2.00
Rot. Bonds6

About 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one

3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one (PubChem CID 142210943) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one
PubChem CID142210943
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one
SMILESNC[C@H](CC1CC1)Nc1ncc(Cl)n(CC(F)(F)F)c1=O
InChIInChI=1S/C12H16ClF3N4O/c13-9-5-18-10(11(21)20(9)6-12(14,15)16)19-8(4-17)3-7-1-2-7/h5,7-8H,1-4,6,17H2,(H,18,19)/t8-/m0/s1
InChIKeyPSDMOLVVMFWKLH-QMMMGPOBSA-N
XLogP2.00
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one?
The IUPAC name of 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one (CID 142210943) is 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one.
What is the SMILES notation for 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one?
The canonical SMILES for 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one is NC[C@H](CC1CC1)Nc1ncc(Cl)n(CC(F)(F)F)c1=O.
What is the InChIKey of 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one?
The InChIKey is PSDMOLVVMFWKLH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c13-9-5-18-10(11(21)20(9)6-12(14,15)16)19-8(4-17)3-7-1-2-7/h5,7-8H,1-4,6,17H2,(H,18,19)/t8-/m0/s1.
What are the key properties of 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one?
3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one has a molecular weight of 324.73 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-amino-3-cyclopropylpropan-2-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)pyrazin-2-one is sourced from PubChem (CID 142210943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).