2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide

C24H22F7N5O2S — CID 58464765

About 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide

2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 58464765) has the molecular formula C24H22F7N5O2S and a molecular weight of 577.53 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 58464765
• Molecular Formula: C24H22F7N5O2S
• Molecular Weight: 577.53 g/mol
• Exact Mass: 577.14
• IUPAC Name: 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C)c1N1CCC(CC(=O)C(F)(F)F)C(F)(F)CC1
• InChI: InChI=1S/C24H22F7N5O2S/c1-12-19(34-21(39-12)18-14(25)4-3-5-15(18)26)20(38)33-16-11-32-35(2)22(16)36-8-6-13(23(27,28)7-9-36)10-17(37)24(29,30)31/h3-5,11,13H,6-10H2,1-2H3,(H,33,38)
• InChIKey: OCGKAZCRBMMLIP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide (CID 58464765) is 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C)c1N1CCC(CC(=O)C(F)(F)F)C(F)(F)CC1.

What is the InChIKey of 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is OCGKAZCRBMMLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7N5O2S/c1-12-19(34-21(39-12)18-14(25)4-3-5-15(18)26)20(38)33-16-11-32-35(2)22(16)36-8-6-13(23(27,28)7-9-36)10-17(37)24(29,30)31/h3-5,11,13H,6-10H2,1-2H3,(H,33,38).

What are the key properties of 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide?

2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 577.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58464765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).