benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate

C34H32F3N7O4 — CID 86727875

IUPACbenzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
SMILESCOC[C@@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H32F3N7O4/c1-47-20-26-12-11-24(18-44(26)33(46)48-19-21-5-3-2-4-6-21)31-42-28(29-30(38)40-15-16-43(29)31)22-7-9-23(10-8-22)32(45)41-27-17-25(13-14-39-27)34(35,36)37/h2-10,13-17,24,26H,11-12,18-20H2,1H3,(H2,38,40)(H,39,41,45)/t24-,26+/m1/s1
InChIKeyOOSORKFMLZYQAC-RSXGOPAZSA-N
MW659.67 g/mol
LogP6.18
Rot. Bonds8

About benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate

benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 86727875) has the molecular formula C34H32F3N7O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
PubChem CID86727875
Molecular FormulaC34H32F3N7O4
Molecular Weight659.67 g/mol
Exact Mass659.25
IUPAC Namebenzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
SMILESCOC[C@@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H32F3N7O4/c1-47-20-26-12-11-24(18-44(26)33(46)48-19-21-5-3-2-4-6-21)31-42-28(29-30(38)40-15-16-43(29)31)22-7-9-23(10-8-22)32(45)41-27-17-25(13-14-39-27)34(35,36)37/h2-10,13-17,24,26H,11-12,18-20H2,1H3,(H2,38,40)(H,39,41,45)/t24-,26+/m1/s1
InChIKeyOOSORKFMLZYQAC-RSXGOPAZSA-N
XLogP6.18
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate (CID 86727875) is benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate is COC[C@@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?
The InChIKey is OOSORKFMLZYQAC-RSXGOPAZSA-N. The full InChI is InChI=1S/C34H32F3N7O4/c1-47-20-26-12-11-24(18-44(26)33(46)48-19-21-5-3-2-4-6-21)31-42-28(29-30(38)40-15-16-43(29)31)22-7-9-23(10-8-22)32(45)41-27-17-25(13-14-39-27)34(35,36)37/h2-10,13-17,24,26H,11-12,18-20H2,1H3,(H2,38,40)(H,39,41,45)/t24-,26+/m1/s1.
What are the key properties of benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?
benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 659.67 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86727875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).