4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C29H26F4N6O4 — CID 121455546

About 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 121455546) has the molecular formula C29H26F4N6O4 and a molecular weight of 598.56 g/mol. Its IUPAC name is 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 121455546
• Molecular Formula: C29H26F4N6O4
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.20
• IUPAC Name: 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2ccnc(N)c12
• InChI: InChI=1S/C29H26F4N6O4/c1-43-18-13-15(24(40)37-19-14-16(2-9-35-19)29(31,32)33)12-17(30)20(18)21-22-23(34)36-10-11-39(22)25(38-21)27-3-6-28(7-4-27,8-5-27)26(41)42/h2,9-14H,3-8H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40)
• InChIKey: OCBMTSWHYCUGSF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 121455546) is 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2ccnc(N)c12.

What is the InChIKey of 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is OCBMTSWHYCUGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O4/c1-43-18-13-15(24(40)37-19-14-16(2-9-35-19)29(31,32)33)12-17(30)20(18)21-22-23(34)36-10-11-39(22)25(38-21)27-3-6-28(7-4-27,8-5-27)26(41)42/h2,9-14H,3-8H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40).

What are the key properties of 4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 598.56 g/mol, XLogP of 5.47, 6 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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 121455546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).