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

C27H30F3N3O4 — CID 123718978

IUPACmethyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)COC(C)(C)C)cc(C#CCO)cn23)cc1C
InChIInChI=1S/C27H30F3N3O4/c1-18-13-20(8-9-21(18)25(35)36-5)23-15-31-24-22(14-19(7-6-12-34)16-33(23)24)32(11-10-27(28,29)30)17-37-26(2,3)4/h8-9,13-16,34H,10-12,17H2,1-5H3
InChIKeyFJJFTXYHKMOKIQ-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.97
Rot. Bonds7

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

methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 123718978) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID123718978
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Namemethyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)COC(C)(C)C)cc(C#CCO)cn23)cc1C
InChIInChI=1S/C27H30F3N3O4/c1-18-13-20(8-9-21(18)25(35)36-5)23-15-31-24-22(14-19(7-6-12-34)16-33(23)24)32(11-10-27(28,29)30)17-37-26(2,3)4/h8-9,13-16,34H,10-12,17H2,1-5H3
InChIKeyFJJFTXYHKMOKIQ-UHFFFAOYSA-N
XLogP4.97
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(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-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 123718978) is methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)COC(C)(C)C)cc(C#CCO)cn23)cc1C.
What is the InChIKey of methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is FJJFTXYHKMOKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-18-13-20(8-9-21(18)25(35)36-5)23-15-31-24-22(14-19(7-6-12-34)16-33(23)24)32(11-10-27(28,29)30)17-37-26(2,3)4/h8-9,13-16,34H,10-12,17H2,1-5H3.
What are the key properties of methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 517.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-[(2-methylpropan-2-yl)oxymethyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 123718978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).