methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate

C20H17F3N6O2 — CID 157024600

IUPACmethyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)OC
InChIInChI=1S/C20H17F3N6O2/c1-3-11-8-12(4-5-13(11)19(30)31-2)27-17-18-25-10-15(29(18)7-6-24-17)14-9-26-28-16(14)20(21,22)23/h4-10H,3H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyQXHLLEGVVXASPC-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.23
Rot. Bonds5

About methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate

methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate (PubChem CID 157024600) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate
PubChem CID157024600
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Namemethyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)OC
InChIInChI=1S/C20H17F3N6O2/c1-3-11-8-12(4-5-13(11)19(30)31-2)27-17-18-25-10-15(29(18)7-6-24-17)14-9-26-28-16(14)20(21,22)23/h4-10H,3H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyQXHLLEGVVXASPC-UHFFFAOYSA-N
XLogP4.23
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate?
The IUPAC name of methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate (CID 157024600) is methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate.
What is the SMILES notation for methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate?
The canonical SMILES for methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate?
The InChIKey is QXHLLEGVVXASPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-3-11-8-12(4-5-13(11)19(30)31-2)27-17-18-25-10-15(29(18)7-6-24-17)14-9-26-28-16(14)20(21,22)23/h4-10H,3H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate?
methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate has a molecular weight of 430.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate is sourced from PubChem (CID 157024600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).