2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid

C75H81F7N12O15S3 — CID 161121860

About 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid

2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid (PubChem CID 161121860) has the molecular formula C75H81F7N12O15S3 and a molecular weight of 1619.73 g/mol. Its IUPAC name is 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
• PubChem CID: 161121860
• Molecular Formula: C75H81F7N12O15S3
• Molecular Weight: 1619.73 g/mol
• Exact Mass: 1618.50
• IUPAC Name: 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)C(OCC(=O)O)C(F)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1.CCOC(=O)C1=C(CN2CC(OCC(=O)O)CC(F)(F)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1.CCOC(=O)C1=C(CN2CCOC(/C=C/C(=O)O)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1
• InChI: InChI=1S/2C25H27F3N4O5S.C25H27FN4O5S/c1-3-36-23(35)20-18(12-32-11-17(37-13-19(33)34)10-25(27,28)14-32)30-21(22-29-8-9-38-22)31-24(20,2)15-4-6-16(26)7-5-15;1-3-36-24(35)20-18(12-32-10-16(27)21(17(28)11-32)37-13-19(33)34)30-22(23-29-8-9-38-23)31-25(20,2)14-4-6-15(26)7-5-14;1-3-34-24(33)21-19(15-30-11-12-35-18(14-30)8-9-20(31)32)28-22(23-27-10-13-36-23)29-25(21,2)16-4-6-17(26)7-5-16/h4-9,17H,3,10-14H2,1-2H3,(H,30,31)(H,33,34);4-9,16-17,21H,3,10-13H2,1-2H3,(H,30,31)(H,33,34);4-10,13,18H,3,11-12,14-15H2,1-2H3,(H,28,29)(H,31,32)/b;;9-8+/t17?,24-;16?,17?,21?,25-;18?,25-/m000/s1
• InChIKey: ULBAFYFHVQZRHJ-SFIUNENQSA-N
• XLogP: 8.71
• TPSA: 340.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1619.73
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The IUPAC name of 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid (CID 161121860) is 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid.

What is the SMILES notation for 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The canonical SMILES for 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid is CCOC(=O)C1=C(CN2CC(F)C(OCC(=O)O)C(F)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1.CCOC(=O)C1=C(CN2CC(OCC(=O)O)CC(F)(F)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1.CCOC(=O)C1=C(CN2CCOC(/C=C/C(=O)O)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1.

What is the InChIKey of 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The InChIKey is ULBAFYFHVQZRHJ-SFIUNENQSA-N. The full InChI is InChI=1S/2C25H27F3N4O5S.C25H27FN4O5S/c1-3-36-23(35)20-18(12-32-11-17(37-13-19(33)34)10-25(27,28)14-32)30-21(22-29-8-9-38-22)31-24(20,2)15-4-6-16(26)7-5-15;1-3-36-24(35)20-18(12-32-10-16(27)21(17(28)11-32)37-13-19(33)34)30-22(23-29-8-9-38-23)31-25(20,2)14-4-6-15(26)7-5-14;1-3-34-24(33)21-19(15-30-11-12-35-18(14-30)8-9-20(31)32)28-22(23-27-10-13-36-23)29-25(21,2)16-4-6-17(26)7-5-16/h4-9,17H,3,10-14H2,1-2H3,(H,30,31)(H,33,34);4-9,16-17,21H,3,10-13H2,1-2H3,(H,30,31)(H,33,34);4-10,13,18H,3,11-12,14-15H2,1-2H3,(H,28,29)(H,31,32)/b;;9-8+/t17?,24-;16?,17?,21?,25-;18?,25-/m000/s1.

What are the key properties of 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid has a molecular weight of 1619.73 g/mol, XLogP of 8.71, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 161121860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).