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

C43H38F6N6O6 — CID 157297419

IUPAC4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)ccc1C(=O)O
InChIInChI=1S/C22H20F3N3O3.C21H18F3N3O3/c1-14-10-16(5-6-17(14)21(30)31-2)19-12-27-20-18(26-8-7-22(23,24)25)11-15(4-3-9-29)13-28(19)20;1-13-9-15(4-5-16(13)20(29)30)18-11-26-19-17(25-7-6-21(22,23)24)10-14(3-2-8-28)12-27(18)19/h5-6,10-13,26,29H,7-9H2,1-2H3;4-5,9-12,25,28H,6-8H2,1H3,(H,29,30)
InChIKeyBBMRHWSETGLNJU-UHFFFAOYSA-N
MW848.80 g/mol
LogP7.52
Rot. Bonds10

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

4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 157297419) has the molecular formula C43H38F6N6O6 and a molecular weight of 848.80 g/mol. Its IUPAC name is 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Name4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID157297419
Molecular FormulaC43H38F6N6O6
Molecular Weight848.80 g/mol
Exact Mass848.28
IUPAC Name4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)ccc1C(=O)O
InChIInChI=1S/C22H20F3N3O3.C21H18F3N3O3/c1-14-10-16(5-6-17(14)21(30)31-2)19-12-27-20-18(26-8-7-22(23,24)25)11-15(4-3-9-29)13-28(19)20;1-13-9-15(4-5-16(13)20(29)30)18-11-26-19-17(25-7-6-21(22,23)24)10-14(3-2-8-28)12-27(18)19/h5-6,10-13,26,29H,7-9H2,1-2H3;4-5,9-12,25,28H,6-8H2,1H3,(H,29,30)
InChIKeyBBMRHWSETGLNJU-UHFFFAOYSA-N
XLogP7.52
TPSA162.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.80
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid
CID 56603356
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
US9718828, Example, 132
CID 71222718
Methyl 4-(4-amino-6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)pyrimidin-5-yl)benzoate
CID 89442534
Methyl 4-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
CID 117704694
4-[4-Amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
CID 117704695
US10087188, Example 25
CID 121455658
2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609218
2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609266

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 157297419) is 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)ccc1C(=O)O.
What is the InChIKey of 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is BBMRHWSETGLNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3.C21H18F3N3O3/c1-14-10-16(5-6-17(14)21(30)31-2)19-12-27-20-18(26-8-7-22(23,24)25)11-15(4-3-9-29)13-28(19)20;1-13-9-15(4-5-16(13)20(29)30)18-11-26-19-17(25-7-6-21(22,23)24)10-14(3-2-8-28)12-27(18)19/h5-6,10-13,26,29H,7-9H2,1-2H3;4-5,9-12,25,28H,6-8H2,1H3,(H,29,30).
What are the key properties of 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 848.80 g/mol, XLogP of 7.52, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 157297419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).