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

C60H59F6N7O6 — CID 159089216

IUPACN-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)NC5(CO)CC5)c(C)c4)cn23)cc1C.CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)O)c(C)c4)cn23)cc1C
InChIInChI=1S/C32H33F3N4O3.C28H26F3N3O3/c1-4-28(41)24-7-6-22(14-19(24)2)27-16-37-29-26(36-12-11-32(33,34)35)15-23(17-39(27)29)21-5-8-25(20(3)13-21)30(42)38-31(18-40)9-10-31;1-4-25(35)21-7-6-19(12-16(21)2)24-14-33-26-23(32-10-9-28(29,30)31)13-20(15-34(24)26)18-5-8-22(27(36)37)17(3)11-18/h5-8,13-17,36,40H,4,9-12,18H2,1-3H3,(H,38,42);5-8,11-15,32H,4,9-10H2,1-3H3,(H,36,37)
InChIKeyKBVNCNNWHUKFAP-UHFFFAOYSA-N
MW1088.16 g/mol
LogP13.44
Rot. Bonds18

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

N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid (PubChem CID 159089216) has the molecular formula C60H59F6N7O6 and a molecular weight of 1088.16 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
PubChem CID159089216
Molecular FormulaC60H59F6N7O6
Molecular Weight1088.16 g/mol
Exact Mass1087.44
IUPAC NameN-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)NC5(CO)CC5)c(C)c4)cn23)cc1C.CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)O)c(C)c4)cn23)cc1C
InChIInChI=1S/C32H33F3N4O3.C28H26F3N3O3/c1-4-28(41)24-7-6-22(14-19(24)2)27-16-37-29-26(36-12-11-32(33,34)35)15-23(17-39(27)29)21-5-8-25(20(3)13-21)30(42)38-31(18-40)9-10-31;1-4-25(35)21-7-6-19(12-16(21)2)24-14-33-26-23(32-10-9-28(29,30)31)13-20(15-34(24)26)18-5-8-22(27(36)37)17(3)11-18/h5-8,13-17,36,40H,4,9-12,18H2,1-3H3,(H,38,42);5-8,11-15,32H,4,9-10H2,1-3H3,(H,36,37)
InChIKeyKBVNCNNWHUKFAP-UHFFFAOYSA-N
XLogP13.44
TPSA179.43 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.16
LogP ≤ 513.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-(2-cyclopropyl-3-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 23120582
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
2-fluoro-N-[3-(1-hydroxyethyl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-pyridin-2-yl-4-(trifluoromethyl)benzamide
CID 122609213
N-[2-cyclopropyl-3-(1-hydroxyethyl)imidazo[1,2-a]pyridin-6-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 45270147
US10087188, Example 25
CID 121455658
US10214546, Example 88
CID 121464604
2-fluoro-N-[3-(hydroxymethyl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-pyridin-2-yl-4-(trifluoromethyl)benzamide
CID 122604102
2-fluoro-N-[3-(1-hydroxyethyl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609194
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 N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid (CID 159089216) is N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid is CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)NC5(CO)CC5)c(C)c4)cn23)cc1C.CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)O)c(C)c4)cn23)cc1C.
What is the InChIKey of N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The InChIKey is KBVNCNNWHUKFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O3.C28H26F3N3O3/c1-4-28(41)24-7-6-22(14-19(24)2)27-16-37-29-26(36-12-11-32(33,34)35)15-23(17-39(27)29)21-5-8-25(20(3)13-21)30(42)38-31(18-40)9-10-31;1-4-25(35)21-7-6-19(12-16(21)2)24-14-33-26-23(32-10-9-28(29,30)31)13-20(15-34(24)26)18-5-8-22(27(36)37)17(3)11-18/h5-8,13-17,36,40H,4,9-12,18H2,1-3H3,(H,38,42);5-8,11-15,32H,4,9-10H2,1-3H3,(H,36,37).
What are the key properties of N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid has a molecular weight of 1088.16 g/mol, XLogP of 13.44, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 159089216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).