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

C37H32Br2F6N6O4 — CID 160891889

IUPAC4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O
InChIInChI=1S/C19H17BrF3N3O2.C18H15BrF3N3O2/c1-11-7-12(3-4-14(11)18(27)28-2)16-9-25-17-15(8-13(20)10-26(16)17)24-6-5-19(21,22)23;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h3-4,7-10,24H,5-6H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27)
InChIKeySOJMMESBAGVRBW-UHFFFAOYSA-N
MW898.50 g/mol
LogP10.36
Rot. Bonds10

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

4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 160891889) has the molecular formula C37H32Br2F6N6O4 and a molecular weight of 898.50 g/mol. Its IUPAC name is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Name4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID160891889
Molecular FormulaC37H32Br2F6N6O4
Molecular Weight898.50 g/mol
Exact Mass896.08
IUPAC Name4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O
InChIInChI=1S/C19H17BrF3N3O2.C18H15BrF3N3O2/c1-11-7-12(3-4-14(11)18(27)28-2)16-9-25-17-15(8-13(20)10-26(16)17)24-6-5-19(21,22)23;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h3-4,7-10,24H,5-6H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27)
InChIKeySOJMMESBAGVRBW-UHFFFAOYSA-N
XLogP10.36
TPSA122.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.50
LogP ≤ 510.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
Methyl 4-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]benzoate
CID 172437044
4-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)-2-fluorophenyl)carbamoyl)-3-methylbenzoic acid
CID 176268053
Methyl 2-[3-bromo-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 44212263
Methyl 2-[3-bromo-7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 44212264
2-[3-Bromo-7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 44212265
4-[[5-[2-(2-Amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]carbamoyl]-5-fluoro-2-methylbenzoic acid
CID 177821460
4-[[5-[2-(2-Amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]carbamoyl]-2-fluoro-5-methylbenzoic acid
CID 177821463
4-[(1S)-1-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-1-yl]ethyl]-3-(trifluoromethyl)benzoic acid
CID 177821475
4-[(1R)-1-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-1-yl]ethyl]-3-(trifluoromethyl)benzoic acid
CID 177821476
Methyl 4-(3-{[3-(trifluoromethyl)phenyl]amino}imidazo[1,2-a]pyrazin-2-yl)benzoate
CID 53207827
Methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate
CID 69084922

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 160891889) is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O.
What is the InChIKey of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is SOJMMESBAGVRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O2.C18H15BrF3N3O2/c1-11-7-12(3-4-14(11)18(27)28-2)16-9-25-17-15(8-13(20)10-26(16)17)24-6-5-19(21,22)23;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h3-4,7-10,24H,5-6H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27).
What are the key properties of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 898.50 g/mol, XLogP of 10.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 160891889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).