methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate

C30H30F3N3O5 — CID 70818080

IUPACmethyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(Oc3ccccc3)cn3ccnc3c2N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C30H30F3N3O5/c1-19-17-20(11-12-22(19)27(37)39-5)24-23(40-21-9-7-6-8-10-21)18-35-16-14-34-26(35)25(24)36(15-13-30(31,32)33)28(38)41-29(2,3)4/h6-12,14,16-18H,13,15H2,1-5H3
InChIKeyMPVWOYPWRGKDDP-UHFFFAOYSA-N
MW569.58 g/mol
LogP7.58
Rot. Bonds7

About methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate

methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate (PubChem CID 70818080) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate
PubChem CID70818080
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Namemethyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(Oc3ccccc3)cn3ccnc3c2N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C30H30F3N3O5/c1-19-17-20(11-12-22(19)27(37)39-5)24-23(40-21-9-7-6-8-10-21)18-35-16-14-34-26(35)25(24)36(15-13-30(31,32)33)28(38)41-29(2,3)4/h6-12,14,16-18H,13,15H2,1-5H3
InChIKeyMPVWOYPWRGKDDP-UHFFFAOYSA-N
XLogP7.58
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57383132
1-[4-[6-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 134179274
Propan-2-yl 4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 134179845
8-Methoxy-6-(7-(2-morpholinoethoxy)imidazo[1,2-a]pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 146273261
1-(8-(2,6-dimethylbenzyloxy)-2,3-dimethylimidazo[1,2-a]pyridin-6-yl)pyridin-2(1H)-one
CID 44583667
N-cyclopropyl-4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
CID 66554609
[2-[7-Methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate
CID 3565793
[2-[3-(2,4,4-Trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate
CID 4434471
[2-[3-(2,4,4-Trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate
CID 45488249
N-[2-ethyl-8-[(3-methoxyphenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-2-fluoro-N-methylbenzamide
CID 46943153
Methyl 2-[[3-[2-ethylbutanoyl(methyl)amino]-2-methylimidazo[1,2-a]pyridin-8-yl]oxymethyl]benzoate
CID 46943561
N-[2-ethyl-8-[[4-(trifluoromethyl)phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]-N,3-dimethylbutanamide
CID 49778292

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate (CID 70818080) is methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate is COC(=O)c1ccc(-c2c(Oc3ccccc3)cn3ccnc3c2N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate?
The InChIKey is MPVWOYPWRGKDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c1-19-17-20(11-12-22(19)27(37)39-5)24-23(40-21-9-7-6-8-10-21)18-35-16-14-34-26(35)25(24)36(15-13-30(31,32)33)28(38)41-29(2,3)4/h6-12,14,16-18H,13,15H2,1-5H3.
What are the key properties of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate?
methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate has a molecular weight of 569.58 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-phenoxyimidazo[1,2-a]pyridin-7-yl]benzoate is sourced from PubChem (CID 70818080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).