3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile

C17H14F3N5O2 — CID 100651472

IUPAC3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C17H14F3N5O2/c18-17(19,20)14-4-3-11(9-24-14)16(26)25-7-1-2-12(10-25)27-15-13(8-21)22-5-6-23-15/h3-6,9,12H,1-2,7,10H2/t12-/m0/s1
InChIKeyXJSVWEBMNHBPRE-LBPRGKRZSA-N
MW377.33 g/mol
LogP2.45
Rot. Bonds3

About 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100651472) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100651472
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C17H14F3N5O2/c18-17(19,20)14-4-3-11(9-24-14)16(26)25-7-1-2-12(10-25)27-15-13(8-21)22-5-6-23-15/h3-6,9,12H,1-2,7,10H2/t12-/m0/s1
InChIKeyXJSVWEBMNHBPRE-LBPRGKRZSA-N
XLogP2.45
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile (CID 100651472) is 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is XJSVWEBMNHBPRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c18-17(19,20)14-4-3-11(9-24-14)16(26)25-7-1-2-12(10-25)27-15-13(8-21)22-5-6-23-15/h3-6,9,12H,1-2,7,10H2/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 377.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100651472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).