4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate

C59H56F6N8O6 — CID 157443351

IUPAC4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)cc1C.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)ccc1C(=O)O
InChIInChI=1S/C30H29F3N4O3.C29H27F3N4O3/c1-17-13-20(5-8-23(17)28(38)36-22-6-7-22)26-15-35-27-25(34-11-10-30(31,32)33)14-21(16-37(26)27)19-4-9-24(18(2)12-19)29(39)40-3;1-16-12-19(4-7-22(16)27(37)35-21-5-6-21)25-14-34-26-24(33-10-9-29(30,31)32)13-20(15-36(25)26)18-3-8-23(28(38)39)17(2)11-18/h4-5,8-9,12-16,22,34H,6-7,10-11H2,1-3H3,(H,36,38);3-4,7-8,11-15,21,33H,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyBRXYJPXXEKSRSI-UHFFFAOYSA-N
MW1087.13 g/mol
LogP12.57
Rot. Bonds16

About 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate

4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate (PubChem CID 157443351) has the molecular formula C59H56F6N8O6 and a molecular weight of 1087.13 g/mol. Its IUPAC name is 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate.

Molecular Properties

Compound Name4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
PubChem CID157443351
Molecular FormulaC59H56F6N8O6
Molecular Weight1087.13 g/mol
Exact Mass1086.42
IUPAC Name4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)cc1C.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)ccc1C(=O)O
InChIInChI=1S/C30H29F3N4O3.C29H27F3N4O3/c1-17-13-20(5-8-23(17)28(38)36-22-6-7-22)26-15-35-27-25(34-11-10-30(31,32)33)14-21(16-37(26)27)19-4-9-24(18(2)12-19)29(39)40-3;1-16-12-19(4-7-22(16)27(37)35-21-5-6-21)25-14-34-26-24(33-10-9-29(30,31)32)13-20(15-36(25)26)18-3-8-23(28(38)39)17(2)11-18/h4-5,8-9,12-16,22,34H,6-7,10-11H2,1-3H3,(H,36,38);3-4,7-8,11-15,21,33H,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyBRXYJPXXEKSRSI-UHFFFAOYSA-N
XLogP12.57
TPSA180.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.13
LogP ≤ 512.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate with MolForge

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Related Compounds

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US10087188, Example 25
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4-((6-(3-(3-(3-(Trifluoromethyl)phenyl)ureido)phenyl)imidazo[1,2-a]pyrazin-8-ylamino)methyl)benzoic acid
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US11466034, Example 9
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4-((4-(2-(2-aminopyridin-3-yl)-5-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)benzoic acid
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4-((4-(2-(2-aminopyridin-3-yl)-6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)benzoic acid
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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
4-((4-(2-(2-aminopyridin-3-yl)-6-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)benzyl)carbamoyl)-3-methylbenzoic acid
CID 176268106
methyl 3-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)-4-fluorobenzoate
CID 176268110

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
The IUPAC name of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate (CID 157443351) is 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate.
What is the SMILES notation for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
The canonical SMILES for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)cc1C.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
The InChIKey is BRXYJPXXEKSRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3.C29H27F3N4O3/c1-17-13-20(5-8-23(17)28(38)36-22-6-7-22)26-15-35-27-25(34-11-10-30(31,32)33)14-21(16-37(26)27)19-4-9-24(18(2)12-19)29(39)40-3;1-16-12-19(4-7-22(16)27(37)35-21-5-6-21)25-14-34-26-24(33-10-9-29(30,31)32)13-20(15-36(25)26)18-3-8-23(28(38)39)17(2)11-18/h4-5,8-9,12-16,22,34H,6-7,10-11H2,1-3H3,(H,36,38);3-4,7-8,11-15,21,33H,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate has a molecular weight of 1087.13 g/mol, XLogP of 12.57, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate is sourced from PubChem (CID 157443351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).