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

C28H26F4N6O3 — CID 121455755

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

4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 121455755) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 121455755
• Molecular Formula: C28H26F4N6O3
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.20
• IUPAC Name: 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC1
• InChI: InChI=1S/C28H26F4N6O3/c1-26(6-8-27(2,9-7-26)25(40)41)24-37-20(21-22(33)35-11-12-38(21)24)17-4-3-15(13-18(17)29)23(39)36-19-14-16(5-10-34-19)28(30,31)32/h3-5,10-14H,6-9H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)
• InChIKey: LMUZIBZPZSNOLR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 135.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (CID 121455755) is 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC1.

What is the InChIKey of 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is LMUZIBZPZSNOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O3/c1-26(6-8-27(2,9-7-26)25(40)41)24-37-20(21-22(33)35-11-12-38(21)24)17-4-3-15(13-18(17)29)23(39)36-19-14-16(5-10-34-19)28(30,31)32/h3-5,10-14H,6-9H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39).

What are the key properties of 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 570.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).