6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile

C14H18F3N5 — CID 99778522

IUPAC6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile
SMILESC[C@H](Nc1ccc(C#N)nn1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H18F3N5/c1-10(19-13-3-2-12(8-18)20-21-13)11-4-6-22(7-5-11)9-14(15,16)17/h2-3,10-11H,4-7,9H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyWZQNELDIOLCSGL-JTQLQIEISA-N
MW313.33 g/mol
LogP2.42
Rot. Bonds4

About 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile

6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile (PubChem CID 99778522) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile
PubChem CID99778522
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile
SMILESC[C@H](Nc1ccc(C#N)nn1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H18F3N5/c1-10(19-13-3-2-12(8-18)20-21-13)11-4-6-22(7-5-11)9-14(15,16)17/h2-3,10-11H,4-7,9H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyWZQNELDIOLCSGL-JTQLQIEISA-N
XLogP2.42
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile (CID 99778522) is 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile is C[C@H](Nc1ccc(C#N)nn1)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile?
The InChIKey is WZQNELDIOLCSGL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18F3N5/c1-10(19-13-3-2-12(8-18)20-21-13)11-4-6-22(7-5-11)9-14(15,16)17/h2-3,10-11H,4-7,9H2,1H3,(H,19,21)/t10-/m0/s1.
What are the key properties of 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile?
6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile has a molecular weight of 313.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]pyridazine-3-carbonitrile is sourced from PubChem (CID 99778522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).