5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C31H33F3N4O3S — CID 130203157

IUPAC5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1cccc(-c2sc(C)cc2COc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)n1
InChIInChI=1S/C31H33F3N4O3S/c1-4-26-24(30(39)40)16-35-38(26)28-7-5-6-25(36-28)29-23(15-20(3)42-29)17-41-27-9-8-22(14-19(27)2)21-10-12-37(13-11-21)18-31(32,33)34/h5-9,14-16,21H,4,10-13,17-18H2,1-3H3,(H,39,40)
InChIKeyXNNNOSYPBWXRJW-UHFFFAOYSA-N
MW598.69 g/mol
LogP7.19
Rot. Bonds9

About 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 130203157) has the molecular formula C31H33F3N4O3S and a molecular weight of 598.69 g/mol. Its IUPAC name is 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID130203157
Molecular FormulaC31H33F3N4O3S
Molecular Weight598.69 g/mol
Exact Mass598.22
IUPAC Name5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1cccc(-c2sc(C)cc2COc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)n1
InChIInChI=1S/C31H33F3N4O3S/c1-4-26-24(30(39)40)16-35-38(26)28-7-5-6-25(36-28)29-23(15-20(3)42-29)17-41-27-9-8-22(14-19(27)2)21-10-12-37(13-11-21)18-31(32,33)34/h5-9,14-16,21H,4,10-13,17-18H2,1-3H3,(H,39,40)
InChIKeyXNNNOSYPBWXRJW-UHFFFAOYSA-N
XLogP7.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 130203157) is 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1-c1cccc(-c2sc(C)cc2COc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)n1.
What is the InChIKey of 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is XNNNOSYPBWXRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3S/c1-4-26-24(30(39)40)16-35-38(26)28-7-5-6-25(36-28)29-23(15-20(3)42-29)17-41-27-9-8-22(14-19(27)2)21-10-12-37(13-11-21)18-31(32,33)34/h5-9,14-16,21H,4,10-13,17-18H2,1-3H3,(H,39,40).
What are the key properties of 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 598.69 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[6-[5-methyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 130203157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).