2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate

C29H31ClF2N6O7 — CID 15948253

About 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate

2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate (PubChem CID 15948253) has the molecular formula C29H31ClF2N6O7 and a molecular weight of 649.05 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate
• PubChem CID: 15948253
• Molecular Formula: C29H31ClF2N6O7
• Molecular Weight: 649.05 g/mol
• Exact Mass: 648.19
• IUPAC Name: 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate
• SMILES: CC(=O)OCCN(CCNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1)CCOC(C)=O
• InChI: InChI=1S/C29H31ClF2N6O7/c1-17(39)44-11-9-38(10-12-45-18(2)40)8-7-33-27(41)20-5-3-19(4-6-20)16-34-29(43)25-15-26(37-36-25)35-28(42)21-13-23(31)24(32)14-22(21)30/h3-6,13-15H,7-12,16H2,1-2H3,(H,33,41)(H,34,43)(H2,35,36,37,42)
• InChIKey: UCLHFZXVFYYNTF-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 171.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.05
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate?

The IUPAC name of 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate (CID 15948253) is 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate.

What is the SMILES notation for 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate?

The canonical SMILES for 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate is CC(=O)OCCN(CCNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1)CCOC(C)=O.

What is the InChIKey of 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate?

The InChIKey is UCLHFZXVFYYNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6O7/c1-17(39)44-11-9-38(10-12-45-18(2)40)8-7-33-27(41)20-5-3-19(4-6-20)16-34-29(43)25-15-26(37-36-25)35-28(42)21-13-23(31)24(32)14-22(21)30/h3-6,13-15H,7-12,16H2,1-2H3,(H,33,41)(H,34,43)(H2,35,36,37,42).

What are the key properties of 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate?

2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate has a molecular weight of 649.05 g/mol, XLogP of 2.68, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate is sourced from PubChem (CID 15948253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).