ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

C25H30FN3O3S — CID 91490658

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

ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (PubChem CID 91490658) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
• PubChem CID: 91490658
• Molecular Formula: C25H30FN3O3S
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.20
• IUPAC Name: ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
• SMILES: CCOC(=O)CCn1ccc(C=C2CN([C@H](C(=O)C3CC3)c3ccccc3F)CC[C@H]2S)n1
• InChI: InChI=1S/C25H30FN3O3S/c1-2-32-23(30)11-14-29-13-9-19(27-29)15-18-16-28(12-10-22(18)33)24(25(31)17-7-8-17)20-5-3-4-6-21(20)26/h3-6,9,13,15,17,22,24,33H,2,7-8,10-12,14,16H2,1H3/t22-,24+/m1/s1
• InChIKey: IVFAWRYQZNHDIC-VWNXMTODSA-N
• XLogP: 4.08
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (CID 91490658) is ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.

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

The canonical SMILES for ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is CCOC(=O)CCn1ccc(C=C2CN([C@H](C(=O)C3CC3)c3ccccc3F)CC[C@H]2S)n1.

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

The InChIKey is IVFAWRYQZNHDIC-VWNXMTODSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-2-32-23(30)11-14-29-13-9-19(27-29)15-18-16-28(12-10-22(18)33)24(25(31)17-7-8-17)20-5-3-4-6-21(20)26/h3-6,9,13,15,17,22,24,33H,2,7-8,10-12,14,16H2,1H3/t22-,24+/m1/s1.

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

ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate has a molecular weight of 471.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 91490658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).