[(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate

C36H36F3N7O5 — CID 90283865

IUPAC[(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate
SMILESCOc1ccc(CNc2nccn3c([C@H]4CC[C@@H](COC(C)=O)NC4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C36H36F3N7O5/c1-21(47)51-20-27-10-8-25(19-42-27)34-45-31(22-4-6-23(7-5-22)35(48)44-30-16-26(12-13-40-30)36(37,38)39)32-33(41-14-15-46(32)34)43-18-24-9-11-28(49-2)17-29(24)50-3/h4-7,9,11-17,25,27,42H,8,10,18-20H2,1-3H3,(H,41,43)(H,40,44,48)/t25-,27-/m0/s1
InChIKeyUWDJCBVNKDDEOT-BDYUSTAISA-N
MW703.72 g/mol
LogP6.09
Rot. Bonds11

About [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate

[(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate (PubChem CID 90283865) has the molecular formula C36H36F3N7O5 and a molecular weight of 703.72 g/mol. Its IUPAC name is [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate
PubChem CID90283865
Molecular FormulaC36H36F3N7O5
Molecular Weight703.72 g/mol
Exact Mass703.27
IUPAC Name[(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate
SMILESCOc1ccc(CNc2nccn3c([C@H]4CC[C@@H](COC(C)=O)NC4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C36H36F3N7O5/c1-21(47)51-20-27-10-8-25(19-42-27)34-45-31(22-4-6-23(7-5-22)35(48)44-30-16-26(12-13-40-30)36(37,38)39)32-33(41-14-15-46(32)34)43-18-24-9-11-28(49-2)17-29(24)50-3/h4-7,9,11-17,25,27,42H,8,10,18-20H2,1-3H3,(H,41,43)(H,40,44,48)/t25-,27-/m0/s1
InChIKeyUWDJCBVNKDDEOT-BDYUSTAISA-N
XLogP6.09
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.72
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate?
The IUPAC name of [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate (CID 90283865) is [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate is COc1ccc(CNc2nccn3c([C@H]4CC[C@@H](COC(C)=O)NC4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate?
The InChIKey is UWDJCBVNKDDEOT-BDYUSTAISA-N. The full InChI is InChI=1S/C36H36F3N7O5/c1-21(47)51-20-27-10-8-25(19-42-27)34-45-31(22-4-6-23(7-5-22)35(48)44-30-16-26(12-13-40-30)36(37,38)39)32-33(41-14-15-46(32)34)43-18-24-9-11-28(49-2)17-29(24)50-3/h4-7,9,11-17,25,27,42H,8,10,18-20H2,1-3H3,(H,41,43)(H,40,44,48)/t25-,27-/m0/s1.
What are the key properties of [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate?
[(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate has a molecular weight of 703.72 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-2-yl]methyl acetate is sourced from PubChem (CID 90283865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).