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

C42H40F3N7O6 — CID 131744797

IUPACbenzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CC[C@H](CO)N(C(=O)OCc5ccccc5)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C42H40F3N7O6/c1-56-33-15-13-29(34(21-33)57-2)22-48-38-37-36(27-8-10-28(11-9-27)40(54)49-35-20-31(16-17-46-35)42(43,44)45)50-39(51(37)19-18-47-38)30-12-14-32(24-53)52(23-30)41(55)58-25-26-6-4-3-5-7-26/h3-11,13,15-21,30,32,53H,12,14,22-25H2,1-2H3,(H,47,48)(H,46,49,54)/t30-,32-/m1/s1
InChIKeyKQIHNNCWXMUVNS-XLJNKUFUSA-N
MW795.82 g/mol
LogP7.57
Rot. Bonds12

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

benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 131744797) has the molecular formula C42H40F3N7O6 and a molecular weight of 795.82 g/mol. Its IUPAC name is benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID131744797
Molecular FormulaC42H40F3N7O6
Molecular Weight795.82 g/mol
Exact Mass795.30
IUPAC Namebenzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CC[C@H](CO)N(C(=O)OCc5ccccc5)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C42H40F3N7O6/c1-56-33-15-13-29(34(21-33)57-2)22-48-38-37-36(27-8-10-28(11-9-27)40(54)49-35-20-31(16-17-46-35)42(43,44)45)50-39(51(37)19-18-47-38)30-12-14-32(24-53)52(23-30)41(55)58-25-26-6-4-3-5-7-26/h3-11,13,15-21,30,32,53H,12,14,22-25H2,1-2H3,(H,47,48)(H,46,49,54)/t30-,32-/m1/s1
InChIKeyKQIHNNCWXMUVNS-XLJNKUFUSA-N
XLogP7.57
TPSA152.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.82
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate (CID 131744797) is benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate is COc1ccc(CNc2nccn3c([C@@H]4CC[C@H](CO)N(C(=O)OCc5ccccc5)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is KQIHNNCWXMUVNS-XLJNKUFUSA-N. The full InChI is InChI=1S/C42H40F3N7O6/c1-56-33-15-13-29(34(21-33)57-2)22-48-38-37-36(27-8-10-28(11-9-27)40(54)49-35-20-31(16-17-46-35)42(43,44)45)50-39(51(37)19-18-47-38)30-12-14-32(24-53)52(23-30)41(55)58-25-26-6-4-3-5-7-26/h3-11,13,15-21,30,32,53H,12,14,22-25H2,1-2H3,(H,47,48)(H,46,49,54)/t30-,32-/m1/s1.
What are the key properties of benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate?
benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 795.82 g/mol, XLogP of 7.57, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 131744797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).