methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate

C28H27F3N4O3 — CID 70818053

IUPACmethyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate
SMILESCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)OC)c(C)c4)cn23)cc1C
InChIInChI=1S/C28H27F3N4O3/c1-16-12-19(6-7-21(16)26(36)32-3)24-14-34-25-23(33-10-9-28(29,30)31)13-20(15-35(24)25)18-5-8-22(17(2)11-18)27(37)38-4/h5-8,11-15,33H,9-10H2,1-4H3,(H,32,36)
InChIKeyAJPCNCXAFGIRHF-UHFFFAOYSA-N
MW524.54 g/mol
LogP5.80
Rot. Bonds7

About methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate

methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate (PubChem CID 70818053) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate
PubChem CID70818053
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Namemethyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate
SMILESCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)OC)c(C)c4)cn23)cc1C
InChIInChI=1S/C28H27F3N4O3/c1-16-12-19(6-7-21(16)26(36)32-3)24-14-34-25-23(33-10-9-28(29,30)31)13-20(15-35(24)25)18-5-8-22(17(2)11-18)27(37)38-4/h5-8,11-15,33H,9-10H2,1-4H3,(H,32,36)
InChIKeyAJPCNCXAFGIRHF-UHFFFAOYSA-N
XLogP5.80
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate (CID 70818053) is methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate is CNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)OC)c(C)c4)cn23)cc1C.
What is the InChIKey of methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate?
The InChIKey is AJPCNCXAFGIRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-16-12-19(6-7-21(16)26(36)32-3)24-14-34-25-23(33-10-9-28(29,30)31)13-20(15-35(24)25)18-5-8-22(17(2)11-18)27(37)38-4/h5-8,11-15,33H,9-10H2,1-4H3,(H,32,36).
What are the key properties of methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate?
methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate has a molecular weight of 524.54 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate is sourced from PubChem (CID 70818053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).