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

C27H24FN5O2 — CID 58111139

IUPAC4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccc(F)cc5)c4[nH]3)c12
InChIInChI=1S/C27H24FN5O2/c28-19-10-8-15(9-11-19)20-3-1-2-18-14-21(31-22(18)20)23-24-25(29)30-12-13-33(24)26(32-23)16-4-6-17(7-5-16)27(34)35/h1-3,8-14,16-17,31H,4-7H2,(H2,29,30)(H,34,35)
InChIKeyQAOAJBHIUZYHQV-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.62
Rot. Bonds4

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

4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 58111139) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID58111139
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccc(F)cc5)c4[nH]3)c12
InChIInChI=1S/C27H24FN5O2/c28-19-10-8-15(9-11-19)20-3-1-2-18-14-21(31-22(18)20)23-24-25(29)30-12-13-33(24)26(32-23)16-4-6-17(7-5-16)27(34)35/h1-3,8-14,16-17,31H,4-7H2,(H2,29,30)(H,34,35)
InChIKeyQAOAJBHIUZYHQV-UHFFFAOYSA-N
XLogP5.62
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 58111139) is 4-[8-amino-1-[7-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccc(F)cc5)c4[nH]3)c12.
What is the InChIKey of 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QAOAJBHIUZYHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c28-19-10-8-15(9-11-19)20-3-1-2-18-14-21(31-22(18)20)23-24-25(29)30-12-13-33(24)26(32-23)16-4-6-17(7-5-16)27(34)35/h1-3,8-14,16-17,31H,4-7H2,(H2,29,30)(H,34,35).
What are the key properties of 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58111139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).