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

C28H37ClFN5O4S — CID 46913226

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

4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913226) has the molecular formula C28H37ClFN5O4S and a molecular weight of 594.15 g/mol. Its IUPAC name is 4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• PubChem CID: 46913226
• Molecular Formula: C28H37ClFN5O4S
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.22
• IUPAC Name: 4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• SMILES: CN(CC1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H37ClFN5O4S/c1-33(40(38,39)22-5-3-21(30)4-6-22)16-17-7-9-35(10-8-17)27-23(29)25(32-34(27)2)26(36)31-24-19-11-18-12-20(24)15-28(37,13-18)14-19/h3-6,17-20,24,37H,7-16H2,1-2H3,(H,31,36)
• InChIKey: MVHODSVSPFQLPR-UHFFFAOYSA-N
• XLogP: 3.42
• 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	3.42
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)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913226) is 4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is CN(CC1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)S(=O)(=O)c1ccc(F)cc1.

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

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

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

4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 594.15 g/mol, XLogP of 3.42, 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)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).