2-methyl-N-(1-methylcyclopropyl)-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

C50H45F6N9O3 — CID 158798118

IUPAC2-methyl-N-(1-methylcyclopropyl)-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)NC1(C)CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O
InChIInChI=1S/C27H26F3N5O.C23H19F3N4O2/c1-17-13-19(3-4-21(17)25(36)34-26(2)7-8-26)23-15-33-24-22(32-12-9-27(28,29)30)14-20(16-35(23)24)18-5-10-31-11-6-18;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/h3-6,10-11,13-16,32H,7-9,12H2,1-2H3,(H,34,36);2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32)
InChIKeyITCUMQXNHKKLJI-UHFFFAOYSA-N
MW933.96 g/mol
LogP11.45
Rot. Bonds13

About 2-methyl-N-(1-methylcyclopropyl)-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

2-methyl-N-(1-methylcyclopropyl)-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 158798118) has the molecular formula C50H45F6N9O3 and a molecular weight of 933.96 g/mol. Its IUPAC name is 2-methyl-N-(1-methylcyclopropyl)-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 Name2-methyl-N-(1-methylcyclopropyl)-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 CID158798118
Molecular FormulaC50H45F6N9O3
Molecular Weight933.96 g/mol
Exact Mass933.35
IUPAC Name2-methyl-N-(1-methylcyclopropyl)-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)NC1(C)CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O
InChIInChI=1S/C27H26F3N5O.C23H19F3N4O2/c1-17-13-19(3-4-21(17)25(36)34-26(2)7-8-26)23-15-33-24-22(32-12-9-27(28,29)30)14-20(16-35(23)24)18-5-10-31-11-6-18;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/h3-6,10-11,13-16,32H,7-9,12H2,1-2H3,(H,34,36);2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32)
InChIKeyITCUMQXNHKKLJI-UHFFFAOYSA-N
XLogP11.45
TPSA150.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.96
LogP ≤ 511.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-methyl-N-(1-methylcyclopropyl)-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

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''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
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-[[3-[8-(4-Tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid
CID 90656833
4-[6-[4-(4-Methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]benzoic acid
CID 145972396
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylcyclopropyl)-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 2-methyl-N-(1-methylcyclopropyl)-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 158798118) is 2-methyl-N-(1-methylcyclopropyl)-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 2-methyl-N-(1-methylcyclopropyl)-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 2-methyl-N-(1-methylcyclopropyl)-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)NC1(C)CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O.
What is the InChIKey of 2-methyl-N-(1-methylcyclopropyl)-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 ITCUMQXNHKKLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O.C23H19F3N4O2/c1-17-13-19(3-4-21(17)25(36)34-26(2)7-8-26)23-15-33-24-22(32-12-9-27(28,29)30)14-20(16-35(23)24)18-5-10-31-11-6-18;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/h3-6,10-11,13-16,32H,7-9,12H2,1-2H3,(H,34,36);2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32).
What are the key properties of 2-methyl-N-(1-methylcyclopropyl)-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?
2-methyl-N-(1-methylcyclopropyl)-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 933.96 g/mol, XLogP of 11.45, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylcyclopropyl)-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 158798118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).