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

C39H32F6N12O4 — CID 175887986

IUPAC2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;methyl 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)O.CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)OC
InChIInChI=1S/C20H17F3N6O2.C19H15F3N6O2/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;1-2-10-7-11(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/h4-10H,3H2,1-2H3,(H,24,27)(H,26,28);3-9H,2H2,1H3,(H,23,26)(H,25,27)(H,29,30)
InChIKeyCAAFOZBYDONELV-UHFFFAOYSA-N
MW846.75 g/mol
LogP8.37
Rot. Bonds10

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

2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate (PubChem CID 175887986) has the molecular formula C39H32F6N12O4 and a molecular weight of 846.75 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;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate.

Molecular Properties

Compound Name2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate
PubChem CID175887986
Molecular FormulaC39H32F6N12O4
Molecular Weight846.75 g/mol
Exact Mass846.26
IUPAC Name2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;methyl 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)O.CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)OC
InChIInChI=1S/C20H17F3N6O2.C19H15F3N6O2/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;1-2-10-7-11(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/h4-10H,3H2,1-2H3,(H,24,27)(H,26,28);3-9H,2H2,1H3,(H,23,26)(H,25,27)(H,29,30)
InChIKeyCAAFOZBYDONELV-UHFFFAOYSA-N
XLogP8.37
TPSA205.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.75
LogP ≤ 58.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Related Compounds

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Methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate
CID 68386769
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4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide
CID 137387341
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1H-benzimidazole-5-carboxylic acid
CID 149666420
methyl 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylate
CID 149985046
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid
CID 151340060
methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate
CID 151358000
6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid
CID 151420533
methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate
CID 157024600
2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;hydrochloride
CID 157024710

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;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate?
The IUPAC name of 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate (CID 175887986) is 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;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 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate?
The canonical SMILES for 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;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)O.CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)OC.
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;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate?
The InChIKey is CAAFOZBYDONELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2.C19H15F3N6O2/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;1-2-10-7-11(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/h4-10H,3H2,1-2H3,(H,24,27)(H,26,28);3-9H,2H2,1H3,(H,23,26)(H,25,27)(H,29,30).
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;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate?
2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;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 846.75 g/mol, XLogP of 8.37, 10 rotatable bonds, 5 hydrogen bond donors, and 13 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;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 175887986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).