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

C23H29F4N7OS — CID 89483921

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

5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1,2-dimethyl-3H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89483921) has the molecular formula C23H29F4N7OS and a molecular weight of 527.59 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1,2-dimethyl-3H-pyrazol-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]-1,2-dimethyl-3H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 89483921
• Molecular Formula: C23H29F4N7OS
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.21
• IUPAC Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1,2-dimethyl-3H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CN(C)C1CCN(C2=C(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)CN(C)N2C)CC(F)(F)C1
• InChI: InChI=1S/C23H29F4N7OS/c1-31(2)13-8-9-34(12-23(26,27)10-13)22-16(11-32(3)33(22)4)29-20(35)18-19(28)36-21(30-18)17-14(24)6-5-7-15(17)25/h5-7,13H,8-12,28H2,1-4H3,(H,29,35)
• InChIKey: ZVQGTKVDEFVOLN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 80.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.02
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]-1,2-dimethyl-3H-pyrazol-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]-1,2-dimethyl-3H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 89483921) is 5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1,2-dimethyl-3H-pyrazol-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]-1,2-dimethyl-3H-pyrazol-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]-1,2-dimethyl-3H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CN(C)C1CCN(C2=C(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)CN(C)N2C)CC(F)(F)C1.

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

The InChIKey is ZVQGTKVDEFVOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N7OS/c1-31(2)13-8-9-34(12-23(26,27)10-13)22-16(11-32(3)33(22)4)29-20(35)18-19(28)36-21(30-18)17-14(24)6-5-7-15(17)25/h5-7,13H,8-12,28H2,1-4H3,(H,29,35).

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

5-amino-2-(2,6-difluorophenyl)-N-[5-[5-(dimethylamino)-3,3-difluoroazepan-1-yl]-1,2-dimethyl-3H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 3.02, 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]-1,2-dimethyl-3H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89483921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).