[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone

C21H21F4N5O3 — CID 121439862

IUPAC[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccn3c(C(F)F)cnc23)CN1C(=O)c1cccnc1OCC(F)F
InChIInChI=1S/C21H21F4N5O3/c1-12-4-5-13(33-20-18-28-9-15(17(24)25)29(18)8-7-27-20)10-30(12)21(31)14-3-2-6-26-19(14)32-11-16(22)23/h2-3,6-9,12-13,16-17H,4-5,10-11H2,1H3/t12-,13-/m1/s1
InChIKeyJAIIJXWGZMDYNZ-CHWSQXEVSA-N
MW467.42 g/mol
LogP3.78
Rot. Bonds7

About [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone

[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone (PubChem CID 121439862) has the molecular formula C21H21F4N5O3 and a molecular weight of 467.42 g/mol. Its IUPAC name is [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone
PubChem CID121439862
Molecular FormulaC21H21F4N5O3
Molecular Weight467.42 g/mol
Exact Mass467.16
IUPAC Name[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccn3c(C(F)F)cnc23)CN1C(=O)c1cccnc1OCC(F)F
InChIInChI=1S/C21H21F4N5O3/c1-12-4-5-13(33-20-18-28-9-15(17(24)25)29(18)8-7-27-20)10-30(12)21(31)14-3-2-6-26-19(14)32-11-16(22)23/h2-3,6-9,12-13,16-17H,4-5,10-11H2,1H3/t12-,13-/m1/s1
InChIKeyJAIIJXWGZMDYNZ-CHWSQXEVSA-N
XLogP3.78
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone (CID 121439862) is [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](Oc2nccn3c(C(F)F)cnc23)CN1C(=O)c1cccnc1OCC(F)F.
What is the InChIKey of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone?
The InChIKey is JAIIJXWGZMDYNZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H21F4N5O3/c1-12-4-5-13(33-20-18-28-9-15(17(24)25)29(18)8-7-27-20)10-30(12)21(31)14-3-2-6-26-19(14)32-11-16(22)23/h2-3,6-9,12-13,16-17H,4-5,10-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone?
[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone has a molecular weight of 467.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[3-(difluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxy-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121439862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).