4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid

C30H23F3N6O4 — CID 121455793

IUPAC4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C4C5C2C2C3C4C52C(=O)O)n2ccnc(N)c12
InChIInChI=1S/C30H23F3N6O4/c1-2-43-14-9-11(25(40)37-15-10-12(5-6-35-15)30(31,32)33)3-4-13(14)22-23-24(34)36-7-8-39(23)26(38-22)28-16-19-17(28)21-18(28)20(16)29(19,21)27(41)42/h3-10,16-21H,2H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40)
InChIKeyXJUGKXRKUSKKMH-UHFFFAOYSA-N
MW588.55 g/mol
LogP4.12
Rot. Bonds7

About 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid

4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid (PubChem CID 121455793) has the molecular formula C30H23F3N6O4 and a molecular weight of 588.55 g/mol. Its IUPAC name is 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid
PubChem CID121455793
Molecular FormulaC30H23F3N6O4
Molecular Weight588.55 g/mol
Exact Mass588.17
IUPAC Name4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C4C5C2C2C3C4C52C(=O)O)n2ccnc(N)c12
InChIInChI=1S/C30H23F3N6O4/c1-2-43-14-9-11(25(40)37-15-10-12(5-6-35-15)30(31,32)33)3-4-13(14)22-23-24(34)36-7-8-39(23)26(38-22)28-16-19-17(28)21-18(28)20(16)29(19,21)27(41)42/h3-10,16-21H,2H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40)
InChIKeyXJUGKXRKUSKKMH-UHFFFAOYSA-N
XLogP4.12
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid (CID 121455793) is 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C4C5C2C2C3C4C52C(=O)O)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid?
The InChIKey is XJUGKXRKUSKKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O4/c1-2-43-14-9-11(25(40)37-15-10-12(5-6-35-15)30(31,32)33)3-4-13(14)22-23-24(34)36-7-8-39(23)26(38-22)28-16-19-17(28)21-18(28)20(16)29(19,21)27(41)42/h3-10,16-21H,2H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40).
What are the key properties of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid?
4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid has a molecular weight of 588.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid is sourced from PubChem (CID 121455793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).