(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one

C29H25F4N5O2 — CID 145113823

IUPAC(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one
SMILESC=C1CC(=O)N2C[C@H](c3nc(-c4ccc(C(O)c5cc(C(F)(F)F)ccc5F)cc4)c4c(N)nccn34)CC[C@@H]12
InChIInChI=1S/C29H25F4N5O2/c1-15-12-23(39)38-14-18(6-9-22(15)38)28-36-24(25-27(34)35-10-11-37(25)28)16-2-4-17(5-3-16)26(40)20-13-19(29(31,32)33)7-8-21(20)30/h2-5,7-8,10-11,13,18,22,26,40H,1,6,9,12,14H2,(H2,34,35)/t18-,22+,26?/m1/s1
InChIKeyOZKQVQAPIPGVPE-CERFIVLJSA-N
MW551.54 g/mol
LogP5.25
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one

(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one (PubChem CID 145113823) has the molecular formula C29H25F4N5O2 and a molecular weight of 551.54 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one
PubChem CID145113823
Molecular FormulaC29H25F4N5O2
Molecular Weight551.54 g/mol
Exact Mass551.19
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one
SMILESC=C1CC(=O)N2C[C@H](c3nc(-c4ccc(C(O)c5cc(C(F)(F)F)ccc5F)cc4)c4c(N)nccn34)CC[C@@H]12
InChIInChI=1S/C29H25F4N5O2/c1-15-12-23(39)38-14-18(6-9-22(15)38)28-36-24(25-27(34)35-10-11-37(25)28)16-2-4-17(5-3-16)26(40)20-13-19(29(31,32)33)7-8-21(20)30/h2-5,7-8,10-11,13,18,22,26,40H,1,6,9,12,14H2,(H2,34,35)/t18-,22+,26?/m1/s1
InChIKeyOZKQVQAPIPGVPE-CERFIVLJSA-N
XLogP5.25
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one (CID 145113823) is (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one is C=C1CC(=O)N2C[C@H](c3nc(-c4ccc(C(O)c5cc(C(F)(F)F)ccc5F)cc4)c4c(N)nccn34)CC[C@@H]12.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The InChIKey is OZKQVQAPIPGVPE-CERFIVLJSA-N. The full InChI is InChI=1S/C29H25F4N5O2/c1-15-12-23(39)38-14-18(6-9-22(15)38)28-36-24(25-27(34)35-10-11-37(25)28)16-2-4-17(5-3-16)26(40)20-13-19(29(31,32)33)7-8-21(20)30/h2-5,7-8,10-11,13,18,22,26,40H,1,6,9,12,14H2,(H2,34,35)/t18-,22+,26?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one has a molecular weight of 551.54 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one is sourced from PubChem (CID 145113823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).