benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C38H32FN7O3 — CID 155776453

About benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate

benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 155776453) has the molecular formula C38H32FN7O3 and a molecular weight of 653.72 g/mol. Its IUPAC name is benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 155776453
• Molecular Formula: C38H32FN7O3
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.26
• IUPAC Name: benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: Nc1nccn2c([C@@H]3CC4(CC4)CN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4cc(-c5ccccc5)ccn4)cc3F)c12
• InChI: InChI=1S/C38H32FN7O3/c39-29-19-27(36(47)43-31-20-26(13-16-41-31)25-9-5-2-6-10-25)11-12-28(29)32-33-34(40)42-17-18-45(33)35(44-32)30-21-38(14-15-38)23-46(30)37(48)49-22-24-7-3-1-4-8-24/h1-13,16-20,30H,14-15,21-23H2,(H2,40,42)(H,41,43,47)/t30-/m0/s1
• InChIKey: XNCAPQPBEPVIIU-PMERELPUSA-N
• XLogP: 7.30
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 155776453) is benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is Nc1nccn2c([C@@H]3CC4(CC4)CN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4cc(-c5ccccc5)ccn4)cc3F)c12.

What is the InChIKey of benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is XNCAPQPBEPVIIU-PMERELPUSA-N. The full InChI is InChI=1S/C38H32FN7O3/c39-29-19-27(36(47)43-31-20-26(13-16-41-31)25-9-5-2-6-10-25)11-12-28(29)32-33-34(40)42-17-18-45(33)35(44-32)30-21-38(14-15-38)23-46(30)37(48)49-22-24-7-3-1-4-8-24/h1-13,16-20,30H,14-15,21-23H2,(H2,40,42)(H,41,43,47)/t30-/m0/s1.

What are the key properties of benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 653.72 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 155776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).