methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid

C49H42F6N6O6 — CID 159042465

IUPACmethyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cn23)ccc1C(=O)O
InChIInChI=1S/C25H22F3N3O3.C24H20F3N3O3/c1-16-12-17(8-9-20(16)24(32)33-2)22-14-30-23-21(29-11-10-25(26,27)28)13-19(15-31(22)23)34-18-6-4-3-5-7-18;1-15-11-16(7-8-19(15)23(31)32)21-13-29-22-20(28-10-9-24(25,26)27)12-18(14-30(21)22)33-17-5-3-2-4-6-17/h3-9,12-15,29H,10-11H2,1-2H3;2-8,11-14,28H,9-10H2,1H3,(H,31,32)
InChIKeyJWFVMJAJNYYFGX-UHFFFAOYSA-N
MW924.90 g/mol
LogP12.42
Rot. Bonds14

About methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid

methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid (PubChem CID 159042465) has the molecular formula C49H42F6N6O6 and a molecular weight of 924.90 g/mol. Its IUPAC name is methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
PubChem CID159042465
Molecular FormulaC49H42F6N6O6
Molecular Weight924.90 g/mol
Exact Mass924.31
IUPAC Namemethyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cn23)ccc1C(=O)O
InChIInChI=1S/C25H22F3N3O3.C24H20F3N3O3/c1-16-12-17(8-9-20(16)24(32)33-2)22-14-30-23-21(29-11-10-25(26,27)28)13-19(15-31(22)23)34-18-6-4-3-5-7-18;1-15-11-16(7-8-19(15)23(31)32)21-13-29-22-20(28-10-9-24(25,26)27)12-18(14-30(21)22)33-17-5-3-2-4-6-17/h3-9,12-15,29H,10-11H2,1-2H3;2-8,11-14,28H,9-10H2,1H3,(H,31,32)
InChIKeyJWFVMJAJNYYFGX-UHFFFAOYSA-N
XLogP12.42
TPSA140.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.90
LogP ≤ 512.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The IUPAC name of methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid (CID 159042465) is methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid.
What is the SMILES notation for methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The canonical SMILES for methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cn23)ccc1C(=O)O.
What is the InChIKey of methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The InChIKey is JWFVMJAJNYYFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3.C24H20F3N3O3/c1-16-12-17(8-9-20(16)24(32)33-2)22-14-30-23-21(29-11-10-25(26,27)28)13-19(15-31(22)23)34-18-6-4-3-5-7-18;1-15-11-16(7-8-19(15)23(31)32)21-13-29-22-20(28-10-9-24(25,26)27)12-18(14-30(21)22)33-17-5-3-2-4-6-17/h3-9,12-15,29H,10-11H2,1-2H3;2-8,11-14,28H,9-10H2,1H3,(H,31,32).
What are the key properties of methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid has a molecular weight of 924.90 g/mol, XLogP of 12.42, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 159042465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).