1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone

C28H36ClFN4O4S — CID 58202188

IUPAC1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESCN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C28H36ClFN4O4S/c1-32(21-6-4-8-34(16-21)39(37,38)22-7-3-5-20(30)11-22)27-25(29)26(31-33(27)2)24(35)12-23-18-9-17-10-19(23)15-28(36,13-17)14-18/h3,5,7,11,17-19,21,23,36H,4,6,8-10,12-16H2,1-2H3/t17?,18?,19?,21-,23?,28?/m0/s1
InChIKeyQDTWYBUNPLWGMQ-FIKMKPDWSA-N
MW579.14 g/mol
LogP4.26
Rot. Bonds7

About 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone

1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone (PubChem CID 58202188) has the molecular formula C28H36ClFN4O4S and a molecular weight of 579.14 g/mol. Its IUPAC name is 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone.

Molecular Properties

Compound Name1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
PubChem CID58202188
Molecular FormulaC28H36ClFN4O4S
Molecular Weight579.14 g/mol
Exact Mass578.21
IUPAC Name1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESCN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C28H36ClFN4O4S/c1-32(21-6-4-8-34(16-21)39(37,38)22-7-3-5-20(30)11-22)27-25(29)26(31-33(27)2)24(35)12-23-18-9-17-10-19(23)15-28(36,13-17)14-18/h3,5,7,11,17-19,21,23,36H,4,6,8-10,12-16H2,1-2H3/t17?,18?,19?,21-,23?,28?/m0/s1
InChIKeyQDTWYBUNPLWGMQ-FIKMKPDWSA-N
XLogP4.26
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.14
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The IUPAC name of 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone (CID 58202188) is 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone.
What is the SMILES notation for 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The canonical SMILES for 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone is CN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The InChIKey is QDTWYBUNPLWGMQ-FIKMKPDWSA-N. The full InChI is InChI=1S/C28H36ClFN4O4S/c1-32(21-6-4-8-34(16-21)39(37,38)22-7-3-5-20(30)11-22)27-25(29)26(31-33(27)2)24(35)12-23-18-9-17-10-19(23)15-28(36,13-17)14-18/h3,5,7,11,17-19,21,23,36H,4,6,8-10,12-16H2,1-2H3/t17?,18?,19?,21-,23?,28?/m0/s1.
What are the key properties of 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone has a molecular weight of 579.14 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone is sourced from PubChem (CID 58202188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).