4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid

C34H39F3N4O4 — CID 24780371

IUPAC4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid
SMILESCCCCCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O
InChIInChI=1S/C34H39F3N4O4/c1-6-7-8-11-25-18-24(14-15-26(25)33(42)43)20-40(5)28-16-17-32(39-23(28)4)44-21-30-27(22(2)3)19-38-41(30)29-12-9-10-13-31(29)45-34(35,36)37/h9-10,12-19,22H,6-8,11,20-21H2,1-5H3,(H,42,43)
InChIKeyRHGRIDMWHLCVGZ-UHFFFAOYSA-N
MW624.70 g/mol
LogP8.24
Rot. Bonds14

About 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid

4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid (PubChem CID 24780371) has the molecular formula C34H39F3N4O4 and a molecular weight of 624.70 g/mol. Its IUPAC name is 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid
PubChem CID24780371
Molecular FormulaC34H39F3N4O4
Molecular Weight624.70 g/mol
Exact Mass624.29
IUPAC Name4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid
SMILESCCCCCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O
InChIInChI=1S/C34H39F3N4O4/c1-6-7-8-11-25-18-24(14-15-26(25)33(42)43)20-40(5)28-16-17-32(39-23(28)4)44-21-30-27(22(2)3)19-38-41(30)29-12-9-10-13-31(29)45-34(35,36)37/h9-10,12-19,22H,6-8,11,20-21H2,1-5H3,(H,42,43)
InChIKeyRHGRIDMWHLCVGZ-UHFFFAOYSA-N
XLogP8.24
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methylpyridin-3-yl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide
CID 90456859
US11365192, Example 25-1
CID 137487830
US11365192, Example 31-1
CID 142526608
US11365192, Example 5-2
CID 156323920
US11365192, Example 8-4
CID 156323978
4-[1-[6-(4-Fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162648779
4-[1-(4-Methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid
CID 162665310
4-[1-[6-(2-Fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162676089
4-[1-[6-(3-Fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162676187
N-(5-methoxy-2-phenyl-3-pyridinyl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 172450282
1-(6-Methoxypyridin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 23090313
4-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780220

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid?
The IUPAC name of 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid (CID 24780371) is 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid.
What is the SMILES notation for 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid?
The canonical SMILES for 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid is CCCCCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O.
What is the InChIKey of 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid?
The InChIKey is RHGRIDMWHLCVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4O4/c1-6-7-8-11-25-18-24(14-15-26(25)33(42)43)20-40(5)28-16-17-32(39-23(28)4)44-21-30-27(22(2)3)19-38-41(30)29-12-9-10-13-31(29)45-34(35,36)37/h9-10,12-19,22H,6-8,11,20-21H2,1-5H3,(H,42,43).
What are the key properties of 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid?
4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid has a molecular weight of 624.70 g/mol, XLogP of 8.24, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]-2-pentylbenzoic acid is sourced from PubChem (CID 24780371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).