5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide

C20H20F4N6O2S — CID 123411172

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

5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 123411172) has the molecular formula C20H20F4N6O2S and a molecular weight of 484.48 g/mol. Its IUPAC name is 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 123411172
• Molecular Formula: C20H20F4N6O2S
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.13
• IUPAC Name: 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(-c3cc(F)cc(F)c3F)sc2N)c1C1CCC(N)C(F)CO1
• InChI: InChI=1S/C20H20F4N6O2S/c1-30-17(14-3-2-12(25)11(23)7-32-14)13(6-27-30)28-19(31)16-18(26)33-20(29-16)9-4-8(21)5-10(22)15(9)24/h4-6,11-12,14H,2-3,7,25-26H2,1H3,(H,28,31)
• InChIKey: SCADKGSQUJNFSO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 121.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide (CID 123411172) is 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3cc(F)cc(F)c3F)sc2N)c1C1CCC(N)C(F)CO1.

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

The InChIKey is SCADKGSQUJNFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O2S/c1-30-17(14-3-2-12(25)11(23)7-32-14)13(6-27-30)28-19(31)16-18(26)33-20(29-16)9-4-8(21)5-10(22)15(9)24/h4-6,11-12,14H,2-3,7,25-26H2,1H3,(H,28,31).

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

5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123411172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).