methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

C28H26FN5O2 — CID 59133127

IUPACmethyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cc4cccc(-c5ccc(F)cc5)c4[nH]3)c3c(N)nccn23)CC1
InChIInChI=1S/C28H26FN5O2/c1-36-28(35)18-7-5-17(6-8-18)27-33-24(25-26(30)31-13-14-34(25)27)22-15-19-3-2-4-21(23(19)32-22)16-9-11-20(29)12-10-16/h2-4,9-15,17-18,32H,5-8H2,1H3,(H2,30,31)
InChIKeyZFVKJJUDNRNGRL-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.71
Rot. Bonds4

About methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (PubChem CID 59133127) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
PubChem CID59133127
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Namemethyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cc4cccc(-c5ccc(F)cc5)c4[nH]3)c3c(N)nccn23)CC1
InChIInChI=1S/C28H26FN5O2/c1-36-28(35)18-7-5-17(6-8-18)27-33-24(25-26(30)31-13-14-34(25)27)22-15-19-3-2-4-21(23(19)32-22)16-9-11-20(29)12-10-16/h2-4,9-15,17-18,32H,5-8H2,1H3,(H2,30,31)
InChIKeyZFVKJJUDNRNGRL-UHFFFAOYSA-N
XLogP5.71
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (CID 59133127) is methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3cc4cccc(-c5ccc(F)cc5)c4[nH]3)c3c(N)nccn23)CC1.
What is the InChIKey of methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The InChIKey is ZFVKJJUDNRNGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-36-28(35)18-7-5-17(6-8-18)27-33-24(25-26(30)31-13-14-34(25)27)22-15-19-3-2-4-21(23(19)32-22)16-9-11-20(29)12-10-16/h2-4,9-15,17-18,32H,5-8H2,1H3,(H2,30,31).
What are the key properties of methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59133127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).