1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H32F4N6O4S — CID 162613022

IUPAC1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1c(F)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCCC2C)cc1C(F)(F)F
InChIInChI=1S/C29H32F4N6O4S/c1-16-5-3-4-8-39(16)15-22-24(18-11-19(29(31,32)33)25(43-2)20(30)12-18)36-28(44-22)37-26(40)21-13-35-23(14-34-21)38-9-6-17(7-10-38)27(41)42/h11-14,16-17H,3-10,15H2,1-2H3,(H,41,42)(H,36,37,40)
InChIKeyITKZMLIZNDCXFA-UHFFFAOYSA-N
MW636.67 g/mol
LogP5.69
Rot. Bonds8

About 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 162613022) has the molecular formula C29H32F4N6O4S and a molecular weight of 636.67 g/mol. Its IUPAC name is 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID162613022
Molecular FormulaC29H32F4N6O4S
Molecular Weight636.67 g/mol
Exact Mass636.21
IUPAC Name1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1c(F)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCCC2C)cc1C(F)(F)F
InChIInChI=1S/C29H32F4N6O4S/c1-16-5-3-4-8-39(16)15-22-24(18-11-19(29(31,32)33)25(43-2)20(30)12-18)36-28(44-22)37-26(40)21-13-35-23(14-34-21)38-9-6-17(7-10-38)27(41)42/h11-14,16-17H,3-10,15H2,1-2H3,(H,41,42)(H,36,37,40)
InChIKeyITKZMLIZNDCXFA-UHFFFAOYSA-N
XLogP5.69
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 162613022) is 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1c(F)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCCC2C)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is ITKZMLIZNDCXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O4S/c1-16-5-3-4-8-39(16)15-22-24(18-11-19(29(31,32)33)25(43-2)20(30)12-18)36-28(44-22)37-26(40)21-13-35-23(14-34-21)38-9-6-17(7-10-38)27(41)42/h11-14,16-17H,3-10,15H2,1-2H3,(H,41,42)(H,36,37,40).
What are the key properties of 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 636.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162613022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).