trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid

C31H33F3N4O3 — CID 121461255

IUPACtrans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C31H33F3N4O3/c1-18(2)30(28(39)40)13-5-6-20(17-30)27-37-24(25-26(35)36-14-15-38(25)27)19-9-11-21(12-10-19)29(3,41)22-7-4-8-23(16-22)31(32,33)34/h4,7-12,14-16,18,20,41H,5-6,13,17H2,1-3H3,(H2,35,36)(H,39,40)/t20-,29+,30+/m1/s1
InChIKeyAAPXQEUSUAUPKI-LYWBODIJSA-N
MW566.62 g/mol
LogP6.64
Rot. Bonds6

About trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid

trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 121461255) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID121461255
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C31H33F3N4O3/c1-18(2)30(28(39)40)13-5-6-20(17-30)27-37-24(25-26(35)36-14-15-38(25)27)19-9-11-21(12-10-19)29(3,41)22-7-4-8-23(16-22)31(32,33)34/h4,7-12,14-16,18,20,41H,5-6,13,17H2,1-3H3,(H2,35,36)(H,39,40)/t20-,29+,30+/m1/s1
InChIKeyAAPXQEUSUAUPKI-LYWBODIJSA-N
XLogP6.64
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid (CID 121461255) is trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is AAPXQEUSUAUPKI-LYWBODIJSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-18(2)30(28(39)40)13-5-6-20(17-30)27-37-24(25-26(35)36-14-15-38(25)27)19-9-11-21(12-10-19)29(3,41)22-7-4-8-23(16-22)31(32,33)34/h4,7-12,14-16,18,20,41H,5-6,13,17H2,1-3H3,(H2,35,36)(H,39,40)/t20-,29+,30+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 566.62 g/mol, XLogP of 6.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121461255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).