methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate

C27H26FN5O5 — CID 95072585

About methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate

methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate (PubChem CID 95072585) has the molecular formula C27H26FN5O5 and a molecular weight of 519.53 g/mol. Its IUPAC name is methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate
• PubChem CID: 95072585
• Molecular Formula: C27H26FN5O5
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.19
• IUPAC Name: methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)c1ncn2c1C(=O)N(C1CC1)[C@@](C)(C(=O)NCc1ccc(F)cc1)C2
• InChI: InChI=1S/C27H26FN5O5/c1-27(26(37)29-13-16-7-9-17(28)10-8-16)14-32-15-30-21(22(32)24(35)33(27)18-11-12-18)23(34)31-20-6-4-3-5-19(20)25(36)38-2/h3-10,15,18H,11-14H2,1-2H3,(H,29,37)(H,31,34)/t27-/m1/s1
• InChIKey: AVJVLNZAWRIKDR-HHHXNRCGSA-N
• XLogP: 2.75
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate (CID 95072585) is methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ncn2c1C(=O)N(C1CC1)[C@@](C)(C(=O)NCc1ccc(F)cc1)C2.

What is the InChIKey of methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?

The InChIKey is AVJVLNZAWRIKDR-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26FN5O5/c1-27(26(37)29-13-16-7-9-17(28)10-8-16)14-32-15-30-21(22(32)24(35)33(27)18-11-12-18)23(34)31-20-6-4-3-5-19(20)25(36)38-2/h3-10,15,18H,11-14H2,1-2H3,(H,29,37)(H,31,34)/t27-/m1/s1.

What are the key properties of methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?

methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate has a molecular weight of 519.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(6R)-7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 95072585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).