2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate

C28H33F2N5O5 — CID 118128891

About 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate

2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate (PubChem CID 118128891) has the molecular formula C28H33F2N5O5 and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate
• PubChem CID: 118128891
• Molecular Formula: C28H33F2N5O5
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.24
• IUPAC Name: 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate
• SMILES: COCCOC(=O)c1ccc(-c2cc(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)n(C)n2)cc1
• InChI: InChI=1S/C28H33F2N5O5/c1-34-26(15-24(33-34)18-4-6-19(7-5-18)27(36)40-13-12-39-3)32-28(37)31-25-17-35(10-11-38-2)16-21(25)20-8-9-22(29)23(30)14-20/h4-9,14-15,21,25H,10-13,16-17H2,1-3H3,(H2,31,32,37)/t21-,25+/m0/s1
• InChIKey: RYUHKGPMJNLBAP-SQJMNOBHSA-N
• XLogP: 3.40
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate?

The IUPAC name of 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate (CID 118128891) is 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate.

What is the SMILES notation for 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate?

The canonical SMILES for 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate is COCCOC(=O)c1ccc(-c2cc(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)n(C)n2)cc1.

What is the InChIKey of 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate?

The InChIKey is RYUHKGPMJNLBAP-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H33F2N5O5/c1-34-26(15-24(33-34)18-4-6-19(7-5-18)27(36)40-13-12-39-3)32-28(37)31-25-17-35(10-11-38-2)16-21(25)20-8-9-22(29)23(30)14-20/h4-9,14-15,21,25H,10-13,16-17H2,1-3H3,(H2,31,32,37)/t21-,25+/m0/s1.

What are the key properties of 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate?

2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate has a molecular weight of 557.60 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate is sourced from PubChem (CID 118128891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).