4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C51H46F6N6O6 — CID 158632965

IUPAC4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4OC)cn23)cc1C.COc1ccccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C26H24F3N3O3.C25H22F3N3O3/c1-16-12-17(8-9-19(16)25(33)35-3)22-14-31-24-21(30-11-10-26(27,28)29)13-18(15-32(22)24)20-6-4-5-7-23(20)34-2;1-15-11-16(7-8-18(15)24(32)33)21-13-30-23-20(29-10-9-25(26,27)28)12-17(14-31(21)23)19-5-3-4-6-22(19)34-2/h4-9,12-15,30H,10-11H2,1-3H3;3-8,11-14,29H,9-10H2,1-2H3,(H,32,33)
InChIKeyHZKOCNZEIKMJIM-UHFFFAOYSA-N
MW952.95 g/mol
LogP12.18
Rot. Bonds14

About 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 158632965) has the molecular formula C51H46F6N6O6 and a molecular weight of 952.95 g/mol. Its IUPAC name is 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Name4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID158632965
Molecular FormulaC51H46F6N6O6
Molecular Weight952.95 g/mol
Exact Mass952.34
IUPAC Name4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4OC)cn23)cc1C.COc1ccccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C26H24F3N3O3.C25H22F3N3O3/c1-16-12-17(8-9-19(16)25(33)35-3)22-14-31-24-21(30-11-10-26(27,28)29)13-18(15-32(22)24)20-6-4-5-7-23(20)34-2;1-15-11-16(7-8-18(15)24(32)33)21-13-30-23-20(29-10-9-25(26,27)28)12-17(14-31(21)23)19-5-3-4-6-22(19)34-2/h4-9,12-15,30H,10-11H2,1-3H3;3-8,11-14,29H,9-10H2,1-2H3,(H,32,33)
InChIKeyHZKOCNZEIKMJIM-UHFFFAOYSA-N
XLogP12.18
TPSA140.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.95
LogP ≤ 512.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate with MolForge

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Related Compounds

CID 139035060
CID 139035060
US10087188, Example 172
CID 121455794
4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 44528326
N-cyclopropyl-4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
CID 66554609
US10087188, Example 100
CID 121454976
US10087188, Example 135
CID 121455520
US10087188, Example 108
CID 121455546
US10087188, Example 66
CID 121455590
US10087188, Example 115
CID 121455689
US10087188, Example 122
CID 121455732
US10087188, Example 119
CID 121455762
US10087188, Example 75
CID 121455788

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 158632965) is 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4OC)cn23)cc1C.COc1ccccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.
What is the InChIKey of 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is HZKOCNZEIKMJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3.C25H22F3N3O3/c1-16-12-17(8-9-19(16)25(33)35-3)22-14-31-24-21(30-11-10-26(27,28)29)13-18(15-32(22)24)20-6-4-5-7-23(20)34-2;1-15-11-16(7-8-18(15)24(32)33)21-13-30-23-20(29-10-9-25(26,27)28)12-17(14-31(21)23)19-5-3-4-6-22(19)34-2/h4-9,12-15,30H,10-11H2,1-3H3;3-8,11-14,29H,9-10H2,1-2H3,(H,32,33).
What are the key properties of 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 952.95 g/mol, XLogP of 12.18, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 158632965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).