5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide

C21H18ClF4N5O3S2 — CID 44565186

About 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide

5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 44565186) has the molecular formula C21H18ClF4N5O3S2 and a molecular weight of 563.99 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 44565186
• Molecular Formula: C21H18ClF4N5O3S2
• Molecular Weight: 563.99 g/mol
• Exact Mass: 563.05
• IUPAC Name: 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide
• SMILES: NS(=O)(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
• InChI: InChI=1S/C21H18ClF4N5O3S2/c22-15-8-11(9-28-18(15)31-6-4-12(5-7-31)36(27,33)34)19(32)30-20-29-16(10-35-20)13-2-1-3-14(17(13)23)21(24,25)26/h1-3,8-10,12H,4-7H2,(H2,27,33,34)(H,29,30,32)
• InChIKey: BVPMSDQLPDBRKK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.99
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide (CID 44565186) is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide is NS(=O)(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1.

What is the InChIKey of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide?

The InChIKey is BVPMSDQLPDBRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O3S2/c22-15-8-11(9-28-18(15)31-6-4-12(5-7-31)36(27,33)34)19(32)30-20-29-16(10-35-20)13-2-1-3-14(17(13)23)21(24,25)26/h1-3,8-10,12H,4-7H2,(H2,27,33,34)(H,29,30,32).

What are the key properties of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide?

5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 563.99 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-sulfamoylpiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 44565186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).