2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol

C21H21F3N4O2 — CID 118443813

IUPAC2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(OCC(F)(F)F)nc2)cn1)c1cnccn1
InChIInChI=1S/C21H21F3N4O2/c1-19(2,3)21(29,17-12-25-8-9-26-17)16-6-4-14(10-27-16)15-5-7-18(28-11-15)30-13-20(22,23)24/h4-12,29H,13H2,1-3H3
InChIKeyZBGHKUFXWQBACM-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.16
Rot. Bonds5

About 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol

2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol (PubChem CID 118443813) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol
PubChem CID118443813
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(OCC(F)(F)F)nc2)cn1)c1cnccn1
InChIInChI=1S/C21H21F3N4O2/c1-19(2,3)21(29,17-12-25-8-9-26-17)16-6-4-14(10-27-16)15-5-7-18(28-11-15)30-13-20(22,23)24/h4-12,29H,13H2,1-3H3
InChIKeyZBGHKUFXWQBACM-UHFFFAOYSA-N
XLogP4.16
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol (CID 118443813) is 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol is CC(C)(C)C(O)(c1ccc(-c2ccc(OCC(F)(F)F)nc2)cn1)c1cnccn1.
What is the InChIKey of 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol?
The InChIKey is ZBGHKUFXWQBACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-19(2,3)21(29,17-12-25-8-9-26-17)16-6-4-14(10-27-16)15-5-7-18(28-11-15)30-13-20(22,23)24/h4-12,29H,13H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol?
2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol has a molecular weight of 418.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-pyrazin-2-yl-1-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 118443813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).