4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid

C26H33N3O3 — CID 68514357

IUPAC4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1Cc1cc(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)c(C)o1
InChIInChI=1S/C26H33N3O3/c1-16-23(17(2)29(4)28-16)14-22-15-24(18(3)32-22)25(19-8-6-5-7-9-19)27-21-12-10-20(11-13-21)26(30)31/h10-13,15,19,25,27H,5-9,14H2,1-4H3,(H,30,31)
InChIKeyNHPMPNVVNWAMQK-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.96
Rot. Bonds7

About 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid

4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid (PubChem CID 68514357) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid
PubChem CID68514357
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1Cc1cc(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)c(C)o1
InChIInChI=1S/C26H33N3O3/c1-16-23(17(2)29(4)28-16)14-22-15-24(18(3)32-22)25(19-8-6-5-7-9-19)27-21-12-10-20(11-13-21)26(30)31/h10-13,15,19,25,27H,5-9,14H2,1-4H3,(H,30,31)
InChIKeyNHPMPNVVNWAMQK-UHFFFAOYSA-N
XLogP5.96
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529444
4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid
CID 68514202
4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid
CID 68511428
3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529303
4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid
CID 68516586
4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid
CID 86761831
4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
CID 66777972
5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 23006081
3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777712
3-[4-[cyclohexyl-[4-[methyl(propyl)carbamoyl]anilino]methyl]-5-methylfuran-2-yl]benzamide
CID 68563101
3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 66777133
3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 68512171

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid (CID 68514357) is 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid is Cc1nn(C)c(C)c1Cc1cc(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)c(C)o1.
What is the InChIKey of 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid?
The InChIKey is NHPMPNVVNWAMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-16-23(17(2)29(4)28-16)14-22-15-24(18(3)32-22)25(19-8-6-5-7-9-19)27-21-12-10-20(11-13-21)26(30)31/h10-13,15,19,25,27H,5-9,14H2,1-4H3,(H,30,31).
What are the key properties of 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid has a molecular weight of 435.57 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[2-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]furan-3-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68514357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).