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

C23H22F3N5O2 — CID 70249509

IUPAC4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESCNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c12
InChIInChI=1S/C23H22F3N5O2/c1-27-20-19-18(16-11-14-3-2-4-15(17(14)29-16)23(24,25)26)30-21(31(19)10-9-28-20)12-5-7-13(8-6-12)22(32)33/h2-4,9-13,29H,5-8H2,1H3,(H,27,28)(H,32,33)
InChIKeyZPOFWHNYTJRWLZ-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.30
Rot. Bonds4

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

4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 70249509) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID70249509
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESCNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c12
InChIInChI=1S/C23H22F3N5O2/c1-27-20-19-18(16-11-14-3-2-4-15(17(14)29-16)23(24,25)26)30-21(31(19)10-9-28-20)12-5-7-13(8-6-12)22(32)33/h2-4,9-13,29H,5-8H2,1H3,(H,27,28)(H,32,33)
InChIKeyZPOFWHNYTJRWLZ-UHFFFAOYSA-N
XLogP5.30
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 70249509) is 4-[8-(methylamino)-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-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is CNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c12.
What is the InChIKey of 4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZPOFWHNYTJRWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-27-20-19-18(16-11-14-3-2-4-15(17(14)29-16)23(24,25)26)30-21(31(19)10-9-28-20)12-5-7-13(8-6-12)22(32)33/h2-4,9-13,29H,5-8H2,1H3,(H,27,28)(H,32,33).
What are the key properties of 4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(methylamino)-1-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70249509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).