4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C44H40F3N11O4 — CID 158404156

IUPAC4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)[nH]c12.Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c12
InChIInChI=1S/C22H20F3N5O2.C22H20N6O2/c23-22(24,25)14-3-1-2-13-10-15(28-16(13)14)17-18-19(26)27-8-9-30(18)20(29-17)11-4-6-12(7-5-11)21(31)32;23-11-15-3-1-2-14-10-16(26-17(14)15)18-19-20(24)25-8-9-28(19)21(27-18)12-4-6-13(7-5-12)22(29)30/h1-3,8-12,28H,4-7H2,(H2,26,27)(H,31,32);1-3,8-10,12-13,26H,4-7H2,(H2,24,25)(H,29,30)
InChIKeyGYLWGEIWWKLTAQ-UHFFFAOYSA-N
MW843.87 g/mol
LogP8.53
Rot. Bonds6

About 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 158404156) has the molecular formula C44H40F3N11O4 and a molecular weight of 843.87 g/mol. Its IUPAC name is 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID158404156
Molecular FormulaC44H40F3N11O4
Molecular Weight843.87 g/mol
Exact Mass843.32
IUPAC Name4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)[nH]c12.Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c12
InChIInChI=1S/C22H20F3N5O2.C22H20N6O2/c23-22(24,25)14-3-1-2-13-10-15(28-16(13)14)17-18-19(26)27-8-9-30(18)20(29-17)11-4-6-12(7-5-11)21(31)32;23-11-15-3-1-2-14-10-16(26-17(14)15)18-19-20(24)25-8-9-28(19)21(27-18)12-4-6-13(7-5-12)22(29)30/h1-3,8-12,28H,4-7H2,(H2,26,27)(H,31,32);1-3,8-10,12-13,26H,4-7H2,(H2,24,25)(H,29,30)
InChIKeyGYLWGEIWWKLTAQ-UHFFFAOYSA-N
XLogP8.53
TPSA242.39 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500843.87
LogP ≤ 58.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155568031
4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 58111139
methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
CID 59133127
4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 59133146
4-[8-amino-1-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 59133192
4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 70249509
4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 70953962
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(1-methylimidazol-2-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228781
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228824
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228926
3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272473
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272475

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 158404156) is 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is N#Cc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)[nH]c12.Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c12.
What is the InChIKey of 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GYLWGEIWWKLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C22H20N6O2/c23-22(24,25)14-3-1-2-13-10-15(28-16(13)14)17-18-19(26)27-8-9-30(18)20(29-17)11-4-6-12(7-5-11)21(31)32;23-11-15-3-1-2-14-10-16(26-17(14)15)18-19-20(24)25-8-9-28(19)21(27-18)12-4-6-13(7-5-12)22(29)30/h1-3,8-12,28H,4-7H2,(H2,26,27)(H,31,32);1-3,8-10,12-13,26H,4-7H2,(H2,24,25)(H,29,30).
What are the key properties of 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 843.87 g/mol, XLogP of 8.53, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(7-cyano-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158404156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).