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

C27H35ClFN5O4S — CID 67043252

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

4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 67043252) has the molecular formula C27H35ClFN5O4S and a molecular weight of 580.13 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• PubChem CID: 67043252
• Molecular Formula: C27H35ClFN5O4S
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.21
• IUPAC Name: 4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• SMILES: CN(c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1
• InChI: InChI=1S/C27H35ClFN5O4S/c1-32(20-6-4-8-34(15-20)39(37,38)21-7-3-5-19(29)11-21)26-22(28)24(31-33(26)2)25(35)30-23-17-9-16-10-18(23)14-27(36,12-16)13-17/h3,5,7,11,16-18,20,23,36H,4,6,8-10,12-15H2,1-2H3,(H,30,35)/t16?,17?,18?,20-,23?,27?/m0/s1
• InChIKey: GRSOJIGBDVZHAG-SRZNKQAJSA-N
• XLogP: 3.17
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 67043252) is 4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is CN(c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1.

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

The InChIKey is GRSOJIGBDVZHAG-SRZNKQAJSA-N. The full InChI is InChI=1S/C27H35ClFN5O4S/c1-32(20-6-4-8-34(15-20)39(37,38)21-7-3-5-19(29)11-21)26-22(28)24(31-33(26)2)25(35)30-23-17-9-16-10-18(23)14-27(36,12-16)13-17/h3,5,7,11,16-18,20,23,36H,4,6,8-10,12-15H2,1-2H3,(H,30,35)/t16?,17?,18?,20-,23?,27?/m0/s1.

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

4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 580.13 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 67043252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).