8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid

C22H17F4N5O2 — CID 137372644

IUPAC8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2c(N)nc(-c3cccc(F)c3)c(-c3cc(C)nc(C(F)(F)F)c3)n12
InChIInChI=1S/C22H17F4N5O2/c1-3-14-17(21(32)33)30-20-19(27)29-16(11-5-4-6-13(23)8-11)18(31(14)20)12-7-10(2)28-15(9-12)22(24,25)26/h4-9H,3H2,1-2H3,(H2,27,29)(H,32,33)
InChIKeyVCEKEANUNVVMGK-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.77
Rot. Bonds4

About 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid

8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 137372644) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID137372644
Molecular FormulaC22H17F4N5O2
Molecular Weight459.40 g/mol
Exact Mass459.13
IUPAC Name8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2c(N)nc(-c3cccc(F)c3)c(-c3cc(C)nc(C(F)(F)F)c3)n12
InChIInChI=1S/C22H17F4N5O2/c1-3-14-17(21(32)33)30-20-19(27)29-16(11-5-4-6-13(23)8-11)18(31(14)20)12-7-10(2)28-15(9-12)22(24,25)26/h4-9H,3H2,1-2H3,(H2,27,29)(H,32,33)
InChIKeyVCEKEANUNVVMGK-UHFFFAOYSA-N
XLogP4.77
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid (CID 137372644) is 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid is CCc1c(C(=O)O)nc2c(N)nc(-c3cccc(F)c3)c(-c3cc(C)nc(C(F)(F)F)c3)n12.
What is the InChIKey of 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is VCEKEANUNVVMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c1-3-14-17(21(32)33)30-20-19(27)29-16(11-5-4-6-13(23)8-11)18(31(14)20)12-7-10(2)28-15(9-12)22(24,25)26/h4-9H,3H2,1-2H3,(H2,27,29)(H,32,33).
What are the key properties of 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid?
8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 459.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-ethyl-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 137372644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).