diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride

C30H37ClFN3O6S — CID 87566706

About diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride

diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride (PubChem CID 87566706) has the molecular formula C30H37ClFN3O6S and a molecular weight of 622.16 g/mol. Its IUPAC name is diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride.

Molecular Properties

• Compound Name: diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride
• PubChem CID: 87566706
• Molecular Formula: C30H37ClFN3O6S
• Molecular Weight: 622.16 g/mol
• Exact Mass: 621.21
• IUPAC Name: diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride
• SMILES: CCOC(=O)CC(C(=O)OCC)n1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1.Cl
• InChI: InChI=1S/C30H36FN3O6S.ClH/c1-4-39-27(36)17-25(30(38)40-5-2)34-15-12-22(32-34)16-21-18-33(14-13-26(21)41-19(3)35)28(29(37)20-10-11-20)23-8-6-7-9-24(23)31;/h6-9,12,15-16,20,25-26,28H,4-5,10-11,13-14,17-18H2,1-3H3;1H/b21-16-
• InChIKey: OSKZPPDGPDWCFF-PLMZOXRSSA-N
• XLogP: 4.96
• TPSA: 107.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.16
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride?

The IUPAC name of diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride (CID 87566706) is diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride.

What is the SMILES notation for diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride?

The canonical SMILES for diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride is CCOC(=O)CC(C(=O)OCC)n1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1.Cl.

What is the InChIKey of diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride?

The InChIKey is OSKZPPDGPDWCFF-PLMZOXRSSA-N. The full InChI is InChI=1S/C30H36FN3O6S.ClH/c1-4-39-27(36)17-25(30(38)40-5-2)34-15-12-22(32-34)16-21-18-33(14-13-26(21)41-19(3)35)28(29(37)20-10-11-20)23-8-6-7-9-24(23)31;/h6-9,12,15-16,20,25-26,28H,4-5,10-11,13-14,17-18H2,1-3H3;1H/b21-16-;.

What are the key properties of diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride?

diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride has a molecular weight of 622.16 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride is sourced from PubChem (CID 87566706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).