[3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone

C14H15F3N4O2 — CID 166294974

IUPAC[3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone
SMILESCOC1(C(F)(F)F)CCCN(C(=O)c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C14H15F3N4O2/c1-23-13(14(15,16)17)4-2-6-21(8-13)12(22)10-7-19-11-9(20-10)3-5-18-11/h3,5,7H,2,4,6,8H2,1H3,(H,18,19)
InChIKeyXDCUHBNWWLQFBT-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.14
Rot. Bonds2

About [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone

[3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone (PubChem CID 166294974) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone
PubChem CID166294974
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name[3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone
SMILESCOC1(C(F)(F)F)CCCN(C(=O)c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C14H15F3N4O2/c1-23-13(14(15,16)17)4-2-6-21(8-13)12(22)10-7-19-11-9(20-10)3-5-18-11/h3,5,7H,2,4,6,8H2,1H3,(H,18,19)
InChIKeyXDCUHBNWWLQFBT-UHFFFAOYSA-N
XLogP2.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone?
The IUPAC name of [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone (CID 166294974) is [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone.
What is the SMILES notation for [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone?
The canonical SMILES for [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone is COC1(C(F)(F)F)CCCN(C(=O)c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone?
The InChIKey is XDCUHBNWWLQFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-23-13(14(15,16)17)4-2-6-21(8-13)12(22)10-7-19-11-9(20-10)3-5-18-11/h3,5,7H,2,4,6,8H2,1H3,(H,18,19).
What are the key properties of [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone?
[3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone has a molecular weight of 328.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-3-(trifluoromethyl)piperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-2-yl)methanone is sourced from PubChem (CID 166294974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).