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

C22H25F4N7OS — CID 71539973

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

5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 71539973) has the molecular formula C22H25F4N7OS and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 71539973
• Molecular Formula: C22H25F4N7OS
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.18
• IUPAC Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CN(C)C1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC(F)(F)C1
• InChI: InChI=1S/C22H25F4N7OS/c1-31(2)12-7-8-33(11-22(25,26)9-12)21-15(10-28-32(21)3)29-19(34)17-18(27)35-20(30-17)16-13(23)5-4-6-14(16)24/h4-6,10,12H,7-9,11,27H2,1-3H3,(H,29,34)
• InChIKey: CHEQPTLSHMJMLI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 71539973) is 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-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-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is CN(C)C1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC(F)(F)C1.

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

The InChIKey is CHEQPTLSHMJMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N7OS/c1-31(2)12-7-8-33(11-22(25,26)9-12)21-15(10-28-32(21)3)29-19(34)17-18(27)35-20(30-17)16-13(23)5-4-6-14(16)24/h4-6,10,12H,7-9,11,27H2,1-3H3,(H,29,34).

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

5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 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-(dimethylamino)-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71539973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).