1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H35F3N4O4S — CID 130203061

IUPAC1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C)sc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1C
InChIInChI=1S/C34H35F3N4O4S/c1-4-24-20(3)46-30(27-6-5-7-29(39-27)41-31(34(35,36)37)25(17-38-41)33(43)44)26(24)18-45-28-11-10-23(16-19(28)2)21-12-14-40(15-13-21)32(42)22-8-9-22/h5-7,10-11,16-17,21-22H,4,8-9,12-15,18H2,1-3H3,(H,43,44)
InChIKeyVAMXMPCGSNCSQP-UHFFFAOYSA-N
MW652.74 g/mol
LogP7.59
Rot. Bonds9

About 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130203061) has the molecular formula C34H35F3N4O4S and a molecular weight of 652.74 g/mol. Its IUPAC name is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130203061
Molecular FormulaC34H35F3N4O4S
Molecular Weight652.74 g/mol
Exact Mass652.23
IUPAC Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C)sc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1C
InChIInChI=1S/C34H35F3N4O4S/c1-4-24-20(3)46-30(27-6-5-7-29(39-27)41-31(34(35,36)37)25(17-38-41)33(43)44)26(24)18-45-28-11-10-23(16-19(28)2)21-12-14-40(15-13-21)32(42)22-8-9-22/h5-7,10-11,16-17,21-22H,4,8-9,12-15,18H2,1-3H3,(H,43,44)
InChIKeyVAMXMPCGSNCSQP-UHFFFAOYSA-N
XLogP7.59
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130203061) is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1c(C)sc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1C.
What is the InChIKey of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is VAMXMPCGSNCSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O4S/c1-4-24-20(3)46-30(27-6-5-7-29(39-27)41-31(34(35,36)37)25(17-38-41)33(43)44)26(24)18-45-28-11-10-23(16-19(28)2)21-12-14-40(15-13-21)32(42)22-8-9-22/h5-7,10-11,16-17,21-22H,4,8-9,12-15,18H2,1-3H3,(H,43,44).
What are the key properties of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 652.74 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130203061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).