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

C39H35Br2F6N7O3 — CID 158808113

IUPAC4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O
InChIInChI=1S/C21H20BrF3N4O.C18H15BrF3N3O2/c1-12-8-13(2-5-16(12)20(30)28-15-3-4-15)18-10-27-19-17(9-14(22)11-29(18)19)26-7-6-21(23,24)25;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/h2,5,8-11,15,26H,3-4,6-7H2,1H3,(H,28,30);2-3,6-9,23H,4-5H2,1H3,(H,26,27)
InChIKeyIUIKYUTVDVOJHR-UHFFFAOYSA-N
MW923.55 g/mol
LogP10.46
Rot. Bonds11

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

4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 158808113) has the molecular formula C39H35Br2F6N7O3 and a molecular weight of 923.55 g/mol. Its IUPAC name is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
PubChem CID158808113
Molecular FormulaC39H35Br2F6N7O3
Molecular Weight923.55 g/mol
Exact Mass921.11
IUPAC Name4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O
InChIInChI=1S/C21H20BrF3N4O.C18H15BrF3N3O2/c1-12-8-13(2-5-16(12)20(30)28-15-3-4-15)18-10-27-19-17(9-14(22)11-29(18)19)26-7-6-21(23,24)25;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/h2,5,8-11,15,26H,3-4,6-7H2,1H3,(H,28,30);2-3,6-9,23H,4-5H2,1H3,(H,26,27)
InChIKeyIUIKYUTVDVOJHR-UHFFFAOYSA-N
XLogP10.46
TPSA125.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.55
LogP ≤ 510.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
US10087188, Example 25
CID 121455658
US10214546, Example 88
CID 121464604
2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609218
US10738057, Example 212
CID 138562077
4-((6-(3-(3-(3-(Trifluoromethyl)phenyl)ureido)phenyl)imidazo[1,2-a]pyrazin-8-ylamino)methyl)benzoic acid
CID 46878733
US10138241, Example 58
CID 134328506
4-((4-(2-(2-aminopyridin-3-yl)-5-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)benzoic acid
CID 176267872
4-((4-(2-(2-aminopyridin-3-yl)-6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)benzoic acid
CID 176267897
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (CID 158808113) is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)NC1CC1.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]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The InChIKey is IUIKYUTVDVOJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O.C18H15BrF3N3O2/c1-12-8-13(2-5-16(12)20(30)28-15-3-4-15)18-10-27-19-17(9-14(22)11-29(18)19)26-7-6-21(23,24)25;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/h2,5,8-11,15,26H,3-4,6-7H2,1H3,(H,28,30);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]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 923.55 g/mol, XLogP of 10.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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]-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 158808113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).