3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile

C12H14F3N5 — CID 164640687

IUPAC3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N[C@H]1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C12H14F3N5/c13-12(14,15)8-20-5-1-2-9(7-20)19-11-10(6-16)17-3-4-18-11/h3-4,9H,1-2,5,7-8H2,(H,18,19)/t9-/m0/s1
InChIKeyHBWRUSVAWYTPHK-VIFPVBQESA-N
MW285.27 g/mol
LogP1.79
Rot. Bonds3

About 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile

3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 164640687) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID164640687
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N[C@H]1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C12H14F3N5/c13-12(14,15)8-20-5-1-2-9(7-20)19-11-10(6-16)17-3-4-18-11/h3-4,9H,1-2,5,7-8H2,(H,18,19)/t9-/m0/s1
InChIKeyHBWRUSVAWYTPHK-VIFPVBQESA-N
XLogP1.79
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile (CID 164640687) is 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile is N#Cc1nccnc1N[C@H]1CCCN(CC(F)(F)F)C1.
What is the InChIKey of 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is HBWRUSVAWYTPHK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F3N5/c13-12(14,15)8-20-5-1-2-9(7-20)19-11-10(6-16)17-3-4-18-11/h3-4,9H,1-2,5,7-8H2,(H,18,19)/t9-/m0/s1.
What are the key properties of 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile?
3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 285.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 164640687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).