5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C19H20F3N7OS — CID 71539404

About 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 71539404) has the molecular formula C19H20F3N7OS and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 71539404
• Molecular Formula: C19H20F3N7OS
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.14
• IUPAC Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNC(F)CC1
• InChI: InChI=1S/C19H20F3N7OS/c1-28-19(29-7-5-13(22)24-6-8-29)12(9-25-28)26-17(30)15-16(23)31-18(27-15)14-10(20)3-2-4-11(14)21/h2-4,9,13,24H,5-8,23H2,1H3,(H,26,30)
• InChIKey: FXRAHGUFOIWVJQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 101.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 71539404) is 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNC(F)CC1.

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

The InChIKey is FXRAHGUFOIWVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7OS/c1-28-19(29-7-5-13(22)24-6-8-29)12(9-25-28)26-17(30)15-16(23)31-18(27-15)14-10(20)3-2-4-11(14)21/h2-4,9,13,24H,5-8,23H2,1H3,(H,26,30).

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

5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71539404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).