5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C20H27FN8O2S — CID 86713911

About 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 86713911) has the molecular formula C20H27FN8O2S and a molecular weight of 462.56 g/mol. Its IUPAC name is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 86713911
• Molecular Formula: C20H27FN8O2S
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.20
• IUPAC Name: 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)n1cc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)c(N)s2)cn1
• InChI: InChI=1S/C20H27FN8O2S/c1-10(2)29-8-11(6-25-29)20-27-16(18(23)32-20)19(30)26-14-7-24-28(3)17(14)15-5-4-13(22)12(21)9-31-15/h6-8,10,12-13,15H,4-5,9,22-23H2,1-3H3,(H,26,30)/t12-,13+,15-/m0/s1
• InChIKey: GFRLHEODARNUOY-GUTXKFCHSA-N
• XLogP: 2.67
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 86713911) is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is CC(C)n1cc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)c(N)s2)cn1.

What is the InChIKey of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is GFRLHEODARNUOY-GUTXKFCHSA-N. The full InChI is InChI=1S/C20H27FN8O2S/c1-10(2)29-8-11(6-25-29)20-27-16(18(23)32-20)19(30)26-14-7-24-28(3)17(14)15-5-4-13(22)12(21)9-31-15/h6-8,10,12-13,15H,4-5,9,22-23H2,1-3H3,(H,26,30)/t12-,13+,15-/m0/s1.

What are the key properties of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?

5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).