4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid

C29H33F3N6O5S — CID 167215210

About 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid

4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 167215210) has the molecular formula C29H33F3N6O5S and a molecular weight of 634.68 g/mol. Its IUPAC name is 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 167215210
• Molecular Formula: C29H33F3N6O5S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.22
• IUPAC Name: 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C[C@@H]2/C=N\NC(=O)CC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C29H33F3N6O5S/c1-5-43-26(40)22-20(35-24(25-33-9-10-44-25)36-23(22)18-7-6-8-19(30)16(18)2)14-38-15-29(31,32)11-17(38)13-34-37-21(39)12-28(3,4)27(41)42/h6-10,13,17,23H,5,11-12,14-15H2,1-4H3,(H,35,36)(H,37,39)(H,41,42)/b34-13-/t17-,23+/m1/s1
• InChIKey: LLMJBXXLAGGYME-AFVQAFAJSA-N
• XLogP: 3.81
• TPSA: 145.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid (CID 167215210) is 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)C[C@@H]2/C=N\NC(=O)CC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is LLMJBXXLAGGYME-AFVQAFAJSA-N. The full InChI is InChI=1S/C29H33F3N6O5S/c1-5-43-26(40)22-20(35-24(25-33-9-10-44-25)36-23(22)18-7-6-8-19(30)16(18)2)14-38-15-29(31,32)11-17(38)13-34-37-21(39)12-28(3,4)27(41)42/h6-10,13,17,23H,5,11-12,14-15H2,1-4H3,(H,35,36)(H,37,39)(H,41,42)/b34-13-/t17-,23+/m1/s1.

What are the key properties of 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid?

4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 634.68 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[[(2R)-1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methylidene]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 167215210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).