ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

C27H32FN3O4S — CID 87565714

About ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (PubChem CID 87565714) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
• PubChem CID: 87565714
• Molecular Formula: C27H32FN3O4S
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.21
• IUPAC Name: ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
• SMILES: CCOC(=O)CCn1ccc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CC[C@@H]2SC(C)=O)n1
• InChI: InChI=1S/C27H32FN3O4S/c1-3-35-25(33)12-15-31-14-10-21(29-31)16-20-17-30(13-11-24(20)36-18(2)32)26(27(34)19-8-9-19)22-6-4-5-7-23(22)28/h4-7,10,14,16,19,24,26H,3,8-9,11-13,15,17H2,1-2H3/b20-16+/t24-,26?/m0/s1
• InChIKey: PYNSPELXNBIODD-SUTQQVDESA-N
• XLogP: 4.43
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?

The IUPAC name of ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (CID 87565714) is ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?

The canonical SMILES for ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is CCOC(=O)CCn1ccc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CC[C@@H]2SC(C)=O)n1.

What is the InChIKey of ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?

The InChIKey is PYNSPELXNBIODD-SUTQQVDESA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-3-35-25(33)12-15-31-14-10-21(29-31)16-20-17-30(13-11-24(20)36-18(2)32)26(27(34)19-8-9-19)22-6-4-5-7-23(22)28/h4-7,10,14,16,19,24,26H,3,8-9,11-13,15,17H2,1-2H3/b20-16+/t24-,26?/m0/s1.

What are the key properties of ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?

ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate has a molecular weight of 513.64 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 87565714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).