1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one

C27H28FN5O2 — CID 145113843

IUPAC1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one
SMILESCC[C@H](CN1CCCC1=O)c1nc(-c2ccc(C(O)c3ccccc3F)cc2)c2c(N)nccn12
InChIInChI=1S/C27H28FN5O2/c1-2-17(16-32-14-5-8-22(32)34)27-31-23(24-26(29)30-13-15-33(24)27)18-9-11-19(12-10-18)25(35)20-6-3-4-7-21(20)28/h3-4,6-7,9-13,15,17,25,35H,2,5,8,14,16H2,1H3,(H2,29,30)/t17-,25?/m1/s1
InChIKeySQPKIIASTDBPFR-SMFUYQKNSA-N
MW473.55 g/mol
LogP4.32
Rot. Bonds7

About 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one

1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one (PubChem CID 145113843) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one
PubChem CID145113843
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one
SMILESCC[C@H](CN1CCCC1=O)c1nc(-c2ccc(C(O)c3ccccc3F)cc2)c2c(N)nccn12
InChIInChI=1S/C27H28FN5O2/c1-2-17(16-32-14-5-8-22(32)34)27-31-23(24-26(29)30-13-15-33(24)27)18-9-11-19(12-10-18)25(35)20-6-3-4-7-21(20)28/h3-4,6-7,9-13,15,17,25,35H,2,5,8,14,16H2,1H3,(H2,29,30)/t17-,25?/m1/s1
InChIKeySQPKIIASTDBPFR-SMFUYQKNSA-N
XLogP4.32
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one (CID 145113843) is 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one is CC[C@H](CN1CCCC1=O)c1nc(-c2ccc(C(O)c3ccccc3F)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one?
The InChIKey is SQPKIIASTDBPFR-SMFUYQKNSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-2-17(16-32-14-5-8-22(32)34)27-31-23(24-26(29)30-13-15-33(24)27)18-9-11-19(12-10-18)25(35)20-6-3-4-7-21(20)28/h3-4,6-7,9-13,15,17,25,35H,2,5,8,14,16H2,1H3,(H2,29,30)/t17-,25?/m1/s1.
What are the key properties of 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one?
1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one has a molecular weight of 473.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[8-amino-1-[4-[(2-fluorophenyl)-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]butyl]pyrrolidin-2-one is sourced from PubChem (CID 145113843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).