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

C30H28F5N5O3 — CID 121456527

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCOc1cc(C(O)(c2cccc(C(F)F)c2)C(F)(F)F)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C30H28F5N5O3/c1-43-22-14-19(29(42,30(33,34)35)18-4-2-3-16(13-18)26(31)32)6-9-21(22)24-25-27(36)37-11-12-39(25)28(38-24)17-5-7-20-8-10-23(41)40(20)15-17/h2-4,6,9,11-14,17,20,26,42H,5,7-8,10,15H2,1H3,(H2,36,37)/t17-,20+,29?/m1/s1
InChIKeyRSTYONBUOYEVMN-OWZGVKFESA-N
MW601.58 g/mol
LogP5.59
Rot. Bonds6

About (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]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-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456527) has the molecular formula C30H28F5N5O3 and a molecular weight of 601.58 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]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-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456527
Molecular FormulaC30H28F5N5O3
Molecular Weight601.58 g/mol
Exact Mass601.21
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCOc1cc(C(O)(c2cccc(C(F)F)c2)C(F)(F)F)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C30H28F5N5O3/c1-43-22-14-19(29(42,30(33,34)35)18-4-2-3-16(13-18)26(31)32)6-9-21(22)24-25-27(36)37-11-12-39(25)28(38-24)17-5-7-20-8-10-23(41)40(20)15-17/h2-4,6,9,11-14,17,20,26,42H,5,7-8,10,15H2,1H3,(H2,36,37)/t17-,20+,29?/m1/s1
InChIKeyRSTYONBUOYEVMN-OWZGVKFESA-N
XLogP5.59
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-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-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]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-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456527) is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]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-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]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-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is COc1cc(C(O)(c2cccc(C(F)F)c2)C(F)(F)F)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is RSTYONBUOYEVMN-OWZGVKFESA-N. The full InChI is InChI=1S/C30H28F5N5O3/c1-43-22-14-19(29(42,30(33,34)35)18-4-2-3-16(13-18)26(31)32)6-9-21(22)24-25-27(36)37-11-12-39(25)28(38-24)17-5-7-20-8-10-23(41)40(20)15-17/h2-4,6,9,11-14,17,20,26,42H,5,7-8,10,15H2,1H3,(H2,36,37)/t17-,20+,29?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]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-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 601.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoro-1-hydroxyethyl]-2-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121456527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).