methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C26H30F3N3O5 — CID 70818220

IUPACmethyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(CCO)cn23)cc1C
InChIInChI=1S/C26H30F3N3O5/c1-16-12-18(6-7-19(16)23(34)36-5)21-14-30-22-20(13-17(8-11-33)15-32(21)22)31(10-9-26(27,28)29)24(35)37-25(2,3)4/h6-7,12-15,33H,8-11H2,1-5H3
InChIKeyQYEYCTRWTOCAQF-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.33
Rot. Bonds7

About methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 70818220) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID70818220
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Namemethyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(CCO)cn23)cc1C
InChIInChI=1S/C26H30F3N3O5/c1-16-12-18(6-7-19(16)23(34)36-5)21-14-30-22-20(13-17(8-11-33)15-32(21)22)31(10-9-26(27,28)29)24(35)37-25(2,3)4/h6-7,12-15,33H,8-11H2,1-5H3
InChIKeyQYEYCTRWTOCAQF-UHFFFAOYSA-N
XLogP5.33
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 70818220) is methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(CCO)cn23)cc1C.
What is the InChIKey of methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is QYEYCTRWTOCAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-16-12-18(6-7-19(16)23(34)36-5)21-14-30-22-20(13-17(8-11-33)15-32(21)22)31(10-9-26(27,28)29)24(35)37-25(2,3)4/h6-7,12-15,33H,8-11H2,1-5H3.
What are the key properties of methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 521.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 70818220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).