methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid

C45H42F6N10O4 — CID 157104712

IUPACmethyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)cc1C.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)ccc1C(=O)O
InChIInChI=1S/C23H22F3N5O2.C22H20F3N5O2/c1-14-10-16(4-5-17(14)22(32)33-3)31-13-28-21-18(27-9-7-23(24,25)26)11-15(12-20(21)31)19-6-8-29-30(19)2;1-13-9-15(3-4-16(13)21(31)32)30-12-27-20-17(26-8-6-22(23,24)25)10-14(11-19(20)30)18-5-7-28-29(18)2/h4-6,8,10-13,27H,7,9H2,1-3H3;3-5,7,9-12,26H,6,8H2,1-2H3,(H,31,32)
InChIKeyAGEAHXHOXPKGSE-UHFFFAOYSA-N
MW900.88 g/mol
LogP9.68
Rot. Bonds12

About methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid

methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid (PubChem CID 157104712) has the molecular formula C45H42F6N10O4 and a molecular weight of 900.88 g/mol. Its IUPAC name is methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
PubChem CID157104712
Molecular FormulaC45H42F6N10O4
Molecular Weight900.88 g/mol
Exact Mass900.33
IUPAC Namemethyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)cc1C.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)ccc1C(=O)O
InChIInChI=1S/C23H22F3N5O2.C22H20F3N5O2/c1-14-10-16(4-5-17(14)22(32)33-3)31-13-28-21-18(27-9-7-23(24,25)26)11-15(12-20(21)31)19-6-8-29-30(19)2;1-13-9-15(3-4-16(13)21(31)32)30-12-27-20-17(26-8-6-22(23,24)25)10-14(11-19(20)30)18-5-7-28-29(18)2/h4-6,8,10-13,27H,7,9H2,1-3H3;3-5,7,9-12,26H,6,8H2,1-2H3,(H,31,32)
InChIKeyAGEAHXHOXPKGSE-UHFFFAOYSA-N
XLogP9.68
TPSA158.94 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.88
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid with MolForge

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Related Compounds

1-[4-[5-Carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
CID 165146904
Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
CID 165146906
2-Fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid
CID 22031463
Ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate
CID 23537681
2-Methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
CID 68386719
Methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate
CID 68386769
3-(4-Methoxycarbonyl-3-methylphenyl)-7-(3,3,3-trifluoropropylamino)benzimidazole-5-carboxylic acid
CID 68386797
4-[6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid
CID 68812506
Methyl 2-methyl-4-[4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate
CID 141350887
4-[3-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
CID 143452039
Methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
CID 143452040
Methyl 4-[3-[2-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
CID 143452074

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?
The IUPAC name of methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid (CID 157104712) is methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid.
What is the SMILES notation for methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?
The canonical SMILES for methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid is COC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)cc1C.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)ccc1C(=O)O.
What is the InChIKey of methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?
The InChIKey is AGEAHXHOXPKGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2.C22H20F3N5O2/c1-14-10-16(4-5-17(14)22(32)33-3)31-13-28-21-18(27-9-7-23(24,25)26)11-15(12-20(21)31)19-6-8-29-30(19)2;1-13-9-15(3-4-16(13)21(31)32)30-12-27-20-17(26-8-6-22(23,24)25)10-14(11-19(20)30)18-5-7-28-29(18)2/h4-6,8,10-13,27H,7,9H2,1-3H3;3-5,7,9-12,26H,6,8H2,1-2H3,(H,31,32).
What are the key properties of methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?
methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid has a molecular weight of 900.88 g/mol, XLogP of 9.68, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 157104712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).