3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide

C22H20F5N5O2S — CID 126717936

About 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide

3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 126717936) has the molecular formula C22H20F5N5O2S and a molecular weight of 513.49 g/mol. Its IUPAC name is 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 126717936
• Molecular Formula: C22H20F5N5O2S
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.13
• IUPAC Name: 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Nc1cc(C(F)(F)F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnsc1OC1CCCNCC1
• InChI: InChI=1S/C22H20F5N5O2S/c23-13-4-1-5-14(24)17(13)18-12(22(25,26)27)9-15(28)19(32-18)20(33)31-16-10-30-35-21(16)34-11-3-2-7-29-8-6-11/h1,4-5,9-11,29H,2-3,6-8,28H2,(H,31,33)
• InChIKey: WJBZSIADFPOXMI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 126717936) is 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide is Nc1cc(C(F)(F)F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnsc1OC1CCCNCC1.

What is the InChIKey of 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is WJBZSIADFPOXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5O2S/c23-13-4-1-5-14(24)17(13)18-12(22(25,26)27)9-15(28)19(32-18)20(33)31-16-10-30-35-21(16)34-11-3-2-7-29-8-6-11/h1,4-5,9-11,29H,2-3,6-8,28H2,(H,31,33).

What are the key properties of 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide?

3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 513.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-(azepan-4-yloxy)-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 126717936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).