(1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol

C29H30F3N5O — CID 121464692

IUPAC(1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESC[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCCN4C3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3N5O/c1-28(38,21-4-2-5-22(16-21)29(30,31)32)20-10-7-18(8-11-20)24-25-26(33)34-13-15-37(25)27(35-24)19-9-12-23-6-3-14-36(23)17-19/h2,4-5,7-8,10-11,13,15-16,19,23,38H,3,6,9,12,14,17H2,1H3,(H2,33,34)/t19-,23-,28+/m1/s1
InChIKeyLDAOMKUEORKXPG-VZQQDINASA-N
MW521.59 g/mol
LogP5.59
Rot. Bonds4

About (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol

(1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 121464692) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID121464692
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name(1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESC[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCCN4C3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3N5O/c1-28(38,21-4-2-5-22(16-21)29(30,31)32)20-10-7-18(8-11-20)24-25-26(33)34-13-15-37(25)27(35-24)19-9-12-23-6-3-14-36(23)17-19/h2,4-5,7-8,10-11,13,15-16,19,23,38H,3,6,9,12,14,17H2,1H3,(H2,33,34)/t19-,23-,28+/m1/s1
InChIKeyLDAOMKUEORKXPG-VZQQDINASA-N
XLogP5.59
TPSA79.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 121464692) is (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol is C[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCCN4C3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is LDAOMKUEORKXPG-VZQQDINASA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-28(38,21-4-2-5-22(16-21)29(30,31)32)20-10-7-18(8-11-20)24-25-26(33)34-13-15-37(25)27(35-24)19-9-12-23-6-3-14-36(23)17-19/h2,4-5,7-8,10-11,13,15-16,19,23,38H,3,6,9,12,14,17H2,1H3,(H2,33,34)/t19-,23-,28+/m1/s1.
What are the key properties of (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol?
(1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 521.59 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[3-[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 121464692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).