N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid

C50H42F6N10O3 — CID 159306014

IUPACN-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O.[C-]#[N+]C1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(-c5ccncc5)cn34)cc2C)CC1
InChIInChI=1S/C27H23F3N6O.C23H19F3N4O2/c1-17-13-19(3-4-21(17)25(37)35-26(31-2)7-8-26)23-15-34-24-22(33-12-9-27(28,29)30)14-20(16-36(23)24)18-5-10-32-11-6-18;1-14-10-16(2-3-18(14)22(31)32)20-12-29-21-19(28-9-6-23(24,25)26)11-17(13-30(20)21)15-4-7-27-8-5-15/h3-6,10-11,13-16,33H,7-9,12H2,1H3,(H,35,37);2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32)
InChIKeyLBXSTYYFIYIHHC-UHFFFAOYSA-N
MW944.94 g/mol
LogP11.31
Rot. Bonds13

About N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid

N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid (PubChem CID 159306014) has the molecular formula C50H42F6N10O3 and a molecular weight of 944.94 g/mol. Its IUPAC name is N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound NameN-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
PubChem CID159306014
Molecular FormulaC50H42F6N10O3
Molecular Weight944.94 g/mol
Exact Mass944.33
IUPAC NameN-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O.[C-]#[N+]C1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(-c5ccncc5)cn34)cc2C)CC1
InChIInChI=1S/C27H23F3N6O.C23H19F3N4O2/c1-17-13-19(3-4-21(17)25(37)35-26(31-2)7-8-26)23-15-34-24-22(33-12-9-27(28,29)30)14-20(16-36(23)24)18-5-10-32-11-6-18;1-14-10-16(2-3-18(14)22(31)32)20-12-29-21-19(28-9-6-23(24,25)26)11-17(13-30(20)21)15-4-7-27-8-5-15/h3-6,10-11,13-16,33H,7-9,12H2,1H3,(H,35,37);2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32)
InChIKeyLBXSTYYFIYIHHC-UHFFFAOYSA-N
XLogP11.31
TPSA155.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.94
LogP ≤ 511.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid with MolForge

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Related Compounds

(1R,3r,5S,6s)-3-[8-amino-1-(4-{[4-(trifluoromethyl) pyridin-2-yl]carbamoyl}phenyl) imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0] hexane-6-carboxylic acid
CID 121455572
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
4-(2-hydroxypropan-2-yl)-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide
CID 59175469
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
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 20
CID 121454935
US10087188, Example 25
CID 121455658
US10087188, Example 29
CID 121455807
US10214546, Example 88
CID 121464604

Frequently Asked Questions

What is the IUPAC name of N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The IUPAC name of N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid (CID 159306014) is N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid.
What is the SMILES notation for N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The canonical SMILES for N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O.[C-]#[N+]C1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(-c5ccncc5)cn34)cc2C)CC1.
What is the InChIKey of N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The InChIKey is LBXSTYYFIYIHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O.C23H19F3N4O2/c1-17-13-19(3-4-21(17)25(37)35-26(31-2)7-8-26)23-15-34-24-22(33-12-9-27(28,29)30)14-20(16-36(23)24)18-5-10-32-11-6-18;1-14-10-16(2-3-18(14)22(31)32)20-12-29-21-19(28-9-6-23(24,25)26)11-17(13-30(20)21)15-4-7-27-8-5-15/h3-6,10-11,13-16,33H,7-9,12H2,1H3,(H,35,37);2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32).
What are the key properties of N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid has a molecular weight of 944.94 g/mol, XLogP of 11.31, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isocyanocyclopropyl)-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 159306014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).