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

C30H32F2N4O2 — CID 145112479

IUPACtrans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESC[C@@H](c1ccc(-c2nc([C@@H]3CC[C@](C)(C(=O)O)C3(C)C)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1
InChIInChI=1S/C30H32F2N4O2/c1-17(20-6-5-7-21(16-20)25(31)32)18-8-10-19(11-9-18)23-24-26(33)34-14-15-36(24)27(35-23)22-12-13-30(4,28(37)38)29(22,2)3/h5-11,14-17,22,25H,12-13H2,1-4H3,(H2,33,34)(H,37,38)/t17-,22-,30+/m0/s1
InChIKeyAWWZGYVQRBTZIP-DZKJRFDESA-N
MW518.61 g/mol
LogP7.06
Rot. Bonds6

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

trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 145112479) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID145112479
Molecular FormulaC30H32F2N4O2
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESC[C@@H](c1ccc(-c2nc([C@@H]3CC[C@](C)(C(=O)O)C3(C)C)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1
InChIInChI=1S/C30H32F2N4O2/c1-17(20-6-5-7-21(16-20)25(31)32)18-8-10-19(11-9-18)23-24-26(33)34-14-15-36(24)27(35-23)22-12-13-30(4,28(37)38)29(22,2)3/h5-11,14-17,22,25H,12-13H2,1-4H3,(H2,33,34)(H,37,38)/t17-,22-,30+/m0/s1
InChIKeyAWWZGYVQRBTZIP-DZKJRFDESA-N
XLogP7.06
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 145112479) is trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is C[C@@H](c1ccc(-c2nc([C@@H]3CC[C@](C)(C(=O)O)C3(C)C)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1.
What is the InChIKey of trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is AWWZGYVQRBTZIP-DZKJRFDESA-N. The full InChI is InChI=1S/C30H32F2N4O2/c1-17(20-6-5-7-21(16-20)25(31)32)18-8-10-19(11-9-18)23-24-26(33)34-14-15-36(24)27(35-23)22-12-13-30(4,28(37)38)29(22,2)3/h5-11,14-17,22,25H,12-13H2,1-4H3,(H2,33,34)(H,37,38)/t17-,22-,30+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[8-amino-1-[4-[(1S)-1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 145112479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).