2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride

C19H16ClF3N6O2 — CID 157024710

IUPAC2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)O.Cl
InChIInChI=1S/C19H15F3N6O2.ClH/c1-2-10-7-11(3-4-12(10)18(29)30)26-16-17-24-9-14(28(17)6-5-23-16)13-8-25-27-15(13)19(20,21)22;/h3-9H,2H2,1H3,(H,23,26)(H,25,27)(H,29,30);1H
InChIKeyIUYMXVFFZWEBOV-UHFFFAOYSA-N
MW452.82 g/mol
LogP4.56
Rot. Bonds5

About 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride

2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride (PubChem CID 157024710) has the molecular formula C19H16ClF3N6O2 and a molecular weight of 452.82 g/mol. Its IUPAC name is 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride
PubChem CID157024710
Molecular FormulaC19H16ClF3N6O2
Molecular Weight452.82 g/mol
Exact Mass452.10
IUPAC Name2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)O.Cl
InChIInChI=1S/C19H15F3N6O2.ClH/c1-2-10-7-11(3-4-12(10)18(29)30)26-16-17-24-9-14(28(17)6-5-23-16)13-8-25-27-15(13)19(20,21)22;/h3-9H,2H2,1H3,(H,23,26)(H,25,27)(H,29,30);1H
InChIKeyIUYMXVFFZWEBOV-UHFFFAOYSA-N
XLogP4.56
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride (CID 157024710) is 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)O.Cl.
What is the InChIKey of 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride?
The InChIKey is IUYMXVFFZWEBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2.ClH/c1-2-10-7-11(3-4-12(10)18(29)30)26-16-17-24-9-14(28(17)6-5-23-16)13-8-25-27-15(13)19(20,21)22;/h3-9H,2H2,1H3,(H,23,26)(H,25,27)(H,29,30);1H.
What are the key properties of 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride?
2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride has a molecular weight of 452.82 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 157024710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).