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

C29H26F3N5O2 — CID 121464683

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc([C@@]4(c5cccc(C(F)(F)F)c5)CO4)cc3)c12
InChIInChI=1S/C29H26F3N5O2/c30-29(31,32)21-3-1-2-20(14-21)28(16-39-28)19-7-4-17(5-8-19)24-25-26(33)34-12-13-36(25)27(35-24)18-6-9-22-10-11-23(38)37(22)15-18/h1-5,7-8,12-14,18,22H,6,9-11,15-16H2,(H2,33,34)/t18-,22+,28-/m1/s1
InChIKeyNGMGDCRODFFSCX-RACUQHKRSA-N
MW533.55 g/mol
LogP5.14
Rot. Bonds4

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

(6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464683) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464683
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc([C@@]4(c5cccc(C(F)(F)F)c5)CO4)cc3)c12
InChIInChI=1S/C29H26F3N5O2/c30-29(31,32)21-3-1-2-20(14-21)28(16-39-28)19-7-4-17(5-8-19)24-25-26(33)34-12-13-36(25)27(35-24)18-6-9-22-10-11-23(38)37(22)15-18/h1-5,7-8,12-14,18,22H,6,9-11,15-16H2,(H2,33,34)/t18-,22+,28-/m1/s1
InChIKeyNGMGDCRODFFSCX-RACUQHKRSA-N
XLogP5.14
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464683) is (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc([C@@]4(c5cccc(C(F)(F)F)c5)CO4)cc3)c12.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is NGMGDCRODFFSCX-RACUQHKRSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c30-29(31,32)21-3-1-2-20(14-21)28(16-39-28)19-7-4-17(5-8-19)24-25-26(33)34-12-13-36(25)27(35-24)18-6-9-22-10-11-23(38)37(22)15-18/h1-5,7-8,12-14,18,22H,6,9-11,15-16H2,(H2,33,34)/t18-,22+,28-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 533.55 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).