4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

C28H27F3N4O2 — CID 90235365

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1cccc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N4O2/c1-16-5-3-8-20(13-16)26-34-22-14-23(27(36)37)33-25(32-17(2)19-6-4-7-19)24(22)35(26)15-18-9-11-21(12-10-18)28(29,30)31/h3,5,8-14,17,19H,4,6-7,15H2,1-2H3,(H,32,33)(H,36,37)/t17-/m1/s1
InChIKeyUUYMJIITKWMGPA-QGZVFWFLSA-N
MW508.54 g/mol
LogP6.77
Rot. Bonds7

About 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 90235365) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID90235365
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1cccc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N4O2/c1-16-5-3-8-20(13-16)26-34-22-14-23(27(36)37)33-25(32-17(2)19-6-4-7-19)24(22)35(26)15-18-9-11-21(12-10-18)28(29,30)31/h3,5,8-14,17,19H,4,6-7,15H2,1-2H3,(H,32,33)(H,36,37)/t17-/m1/s1
InChIKeyUUYMJIITKWMGPA-QGZVFWFLSA-N
XLogP6.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (CID 90235365) is 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is Cc1cccc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is UUYMJIITKWMGPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-16-5-3-8-20(13-16)26-34-22-14-23(27(36)37)33-25(32-17(2)19-6-4-7-19)24(22)35(26)15-18-9-11-21(12-10-18)28(29,30)31/h3,5,8-14,17,19H,4,6-7,15H2,1-2H3,(H,32,33)(H,36,37)/t17-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 508.54 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 90235365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).