4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide

C54H49F8N7O5 — CID 161260513

IUPAC4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide
SMILESCc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)N[C@@H]4C[C@H]4C)c(C)c3)n2c1.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C29H28F4N4O2.C25H21F4N3O3/c1-16-4-6-20(30)12-26(16)39-21-13-24(34-9-8-29(31,32)33)27-35-14-25(37(27)15-21)19-5-7-22(17(2)10-19)28(38)36-23-11-18(23)3;1-14-3-5-17(26)10-22(14)35-18-11-20(30-8-7-25(27,28)29)23-31-12-21(32(23)13-18)16-4-6-19(24(33)34)15(2)9-16/h4-7,10,12-15,18,23,34H,8-9,11H2,1-3H3,(H,36,38);3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)/t18-,23-;/m1./s1
InChIKeyVCMHLHSFJTVJEX-DOTFVSGYSA-N
MW1028.01 g/mol
LogP13.66
Rot. Bonds15

About 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide

4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide (PubChem CID 161260513) has the molecular formula C54H49F8N7O5 and a molecular weight of 1028.01 g/mol. Its IUPAC name is 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide.

Molecular Properties

Compound Name4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide
PubChem CID161260513
Molecular FormulaC54H49F8N7O5
Molecular Weight1028.01 g/mol
Exact Mass1027.37
IUPAC Name4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide
SMILESCc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)N[C@@H]4C[C@H]4C)c(C)c3)n2c1.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C29H28F4N4O2.C25H21F4N3O3/c1-16-4-6-20(30)12-26(16)39-21-13-24(34-9-8-29(31,32)33)27-35-14-25(37(27)15-21)19-5-7-22(17(2)10-19)28(38)36-23-11-18(23)3;1-14-3-5-17(26)10-22(14)35-18-11-20(30-8-7-25(27,28)29)23-31-12-21(32(23)13-18)16-4-6-19(24(33)34)15(2)9-16/h4-7,10,12-15,18,23,34H,8-9,11H2,1-3H3,(H,36,38);3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)/t18-,23-;/m1./s1
InChIKeyVCMHLHSFJTVJEX-DOTFVSGYSA-N
XLogP13.66
TPSA143.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.01
LogP ≤ 513.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide with MolForge

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Related Compounds

N-cyclopropyl-2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57383132
US10087188, Example 100
CID 121454976
US10087188, Example 135
CID 121455520
US10087188, Example 66
CID 121455590
US10087188, Example 149
CID 121455803
US10087188, Example 131
CID 121455883
N-ethyl-5-[8-[[4-(2-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156010081
N-ethyl-5-[2-methyl-8-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156012014
N-ethyl-5-[2-methyl-8-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156013916
2-ethyl-5-[8-[[4-(4-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 156014691
N-ethyl-5-[2-methyl-8-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156015875
N-ethyl-5-[8-[[4-(4-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156017520

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide?
The IUPAC name of 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide (CID 161260513) is 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide.
What is the SMILES notation for 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide?
The canonical SMILES for 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide is Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)N[C@@H]4C[C@H]4C)c(C)c3)n2c1.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.
What is the InChIKey of 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide?
The InChIKey is VCMHLHSFJTVJEX-DOTFVSGYSA-N. The full InChI is InChI=1S/C29H28F4N4O2.C25H21F4N3O3/c1-16-4-6-20(30)12-26(16)39-21-13-24(34-9-8-29(31,32)33)27-35-14-25(37(27)15-21)19-5-7-22(17(2)10-19)28(38)36-23-11-18(23)3;1-14-3-5-17(26)10-22(14)35-18-11-20(30-8-7-25(27,28)29)23-31-12-21(32(23)13-18)16-4-6-19(24(33)34)15(2)9-16/h4-7,10,12-15,18,23,34H,8-9,11H2,1-3H3,(H,36,38);3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)/t18-,23-;/m1./s1.
What are the key properties of 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide?
4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide has a molecular weight of 1028.01 g/mol, XLogP of 13.66, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-[(1R,2R)-2-methylcyclopropyl]benzamide is sourced from PubChem (CID 161260513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).