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

C32H27BrFN7O3 — CID 172826142

IUPACbenzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESNc1nccn2c([C@@H]3CC4(CC4)CN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4cc(Br)ccn4)cc3F)c12
InChIInChI=1S/C32H27BrFN7O3/c33-21-8-11-36-25(15-21)38-30(42)20-6-7-22(23(34)14-20)26-27-28(35)37-12-13-40(27)29(39-26)24-16-32(9-10-32)18-41(24)31(43)44-17-19-4-2-1-3-5-19/h1-8,11-15,24H,9-10,16-18H2,(H2,35,37)(H,36,38,42)/t24-/m0/s1
InChIKeyUWSNSKALTRJISV-DEOSSOPVSA-N
MW656.52 g/mol
LogP6.39
Rot. Bonds6

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

benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 172826142) has the molecular formula C32H27BrFN7O3 and a molecular weight of 656.52 g/mol. Its IUPAC name is benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID172826142
Molecular FormulaC32H27BrFN7O3
Molecular Weight656.52 g/mol
Exact Mass655.13
IUPAC Namebenzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESNc1nccn2c([C@@H]3CC4(CC4)CN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4cc(Br)ccn4)cc3F)c12
InChIInChI=1S/C32H27BrFN7O3/c33-21-8-11-36-25(15-21)38-30(42)20-6-7-22(23(34)14-20)26-27-28(35)37-12-13-40(27)29(39-26)24-16-32(9-10-32)18-41(24)31(43)44-17-19-4-2-1-3-5-19/h1-8,11-15,24H,9-10,16-18H2,(H2,35,37)(H,36,38,42)/t24-/m0/s1
InChIKeyUWSNSKALTRJISV-DEOSSOPVSA-N
XLogP6.39
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.52
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 172826142) is benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]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-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]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(Br)ccn4)cc3F)c12.
What is the InChIKey of benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is UWSNSKALTRJISV-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H27BrFN7O3/c33-21-8-11-36-25(15-21)38-30(42)20-6-7-22(23(34)14-20)26-27-28(35)37-12-13-40(27)29(39-26)24-16-32(9-10-32)18-41(24)31(43)44-17-19-4-2-1-3-5-19/h1-8,11-15,24H,9-10,16-18H2,(H2,35,37)(H,36,38,42)/t24-/m0/s1.
What are the key properties of benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 656.52 g/mol, XLogP of 6.39, 6 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-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 172826142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).