4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

C28H37ClFN5O4S — CID 46913538

About 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913538) has the molecular formula C28H37ClFN5O4S and a molecular weight of 594.15 g/mol. Its IUPAC name is 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• PubChem CID: 46913538
• Molecular Formula: C28H37ClFN5O4S
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.22
• IUPAC Name: 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• SMILES: CN(C1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)S(=O)(=O)Cc1ccc(F)cc1
• InChI: InChI=1S/C28H37ClFN5O4S/c1-33-27(35-9-7-22(8-10-35)34(2)40(38,39)16-17-3-5-21(30)6-4-17)23(29)25(32-33)26(36)31-24-19-11-18-12-20(24)15-28(37,13-18)14-19/h3-6,18-20,22,24,37H,7-16H2,1-2H3,(H,31,36)
• InChIKey: NVVRCUPGGFYPED-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.15
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913538) is 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is CN(C1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)S(=O)(=O)Cc1ccc(F)cc1.

What is the InChIKey of 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The InChIKey is NVVRCUPGGFYPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN5O4S/c1-33-27(35-9-7-22(8-10-35)34(2)40(38,39)16-17-3-5-21(30)6-4-17)23(29)25(32-33)26(36)31-24-19-11-18-12-20(24)15-28(37,13-18)14-19/h3-6,18-20,22,24,37H,7-16H2,1-2H3,(H,31,36).

What are the key properties of 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 594.15 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).