methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C33H40F3N5O3 — CID 118909574

IUPACmethyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cc(C(F)(F)F)nn4C)c3)cn2c1N1CCC(C)(C)CC1
InChIInChI=1S/C33H40F3N5O3/c1-20-16-26-37-23(21-10-9-11-22(17-21)24-18-25(33(34,35)36)38-39(24)7)19-41(26)29(40-14-12-32(5,6)13-15-40)27(20)28(30(42)43-8)44-31(2,3)4/h9-11,16-19,28H,12-15H2,1-8H3/t28-/m0/s1
InChIKeyCRGOHUUKUDPCCM-NDEPHWFRSA-N
MW611.71 g/mol
LogP7.38
Rot. Bonds6

About methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118909574) has the molecular formula C33H40F3N5O3 and a molecular weight of 611.71 g/mol. Its IUPAC name is methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118909574
Molecular FormulaC33H40F3N5O3
Molecular Weight611.71 g/mol
Exact Mass611.31
IUPAC Namemethyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cc(C(F)(F)F)nn4C)c3)cn2c1N1CCC(C)(C)CC1
InChIInChI=1S/C33H40F3N5O3/c1-20-16-26-37-23(21-10-9-11-22(17-21)24-18-25(33(34,35)36)38-39(24)7)19-41(26)29(40-14-12-32(5,6)13-15-40)27(20)28(30(42)43-8)44-31(2,3)4/h9-11,16-19,28H,12-15H2,1-8H3/t28-/m0/s1
InChIKeyCRGOHUUKUDPCCM-NDEPHWFRSA-N
XLogP7.38
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118909574) is methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cc(C(F)(F)F)nn4C)c3)cn2c1N1CCC(C)(C)CC1.
What is the InChIKey of methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is CRGOHUUKUDPCCM-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H40F3N5O3/c1-20-16-26-37-23(21-10-9-11-22(17-21)24-18-25(33(34,35)36)38-39(24)7)19-41(26)29(40-14-12-32(5,6)13-15-40)27(20)28(30(42)43-8)44-31(2,3)4/h9-11,16-19,28H,12-15H2,1-8H3/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 611.71 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118909574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).