methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate

C35H30BrF3N4O5 — CID 166087582

About methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate

methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate (PubChem CID 166087582) has the molecular formula C35H30BrF3N4O5 and a molecular weight of 723.55 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate
• PubChem CID: 166087582
• Molecular Formula: C35H30BrF3N4O5
• Molecular Weight: 723.55 g/mol
• Exact Mass: 722.14
• IUPAC Name: methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate
• SMILES: COC(=O)c1cc(Br)c(NC(=O)Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)c(NC2COCC2(C)C)c1
• InChI: InChI=1S/C35H30BrF3N4O5/c1-35(2)18-47-17-30(35)41-29-12-22(34(45)46-3)10-24(36)33(29)43-31(44)13-21-11-27(39)23(14-26(21)38)28-5-4-6-32(42-28)48-16-20-8-7-19(15-40)9-25(20)37/h4-12,14,30,41H,13,16-18H2,1-3H3,(H,43,44)
• InChIKey: JMTYAUOIRKSBHX-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.55
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate?

The IUPAC name of methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate (CID 166087582) is methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate.

What is the SMILES notation for methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate?

The canonical SMILES for methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate is COC(=O)c1cc(Br)c(NC(=O)Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)c(NC2COCC2(C)C)c1.

What is the InChIKey of methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate?

The InChIKey is JMTYAUOIRKSBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrF3N4O5/c1-35(2)18-47-17-30(35)41-29-12-22(34(45)46-3)10-24(36)33(29)43-31(44)13-21-11-27(39)23(14-26(21)38)28-5-4-6-32(42-28)48-16-20-8-7-19(15-40)9-25(20)37/h4-12,14,30,41H,13,16-18H2,1-3H3,(H,43,44).

What are the key properties of methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate?

methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate has a molecular weight of 723.55 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate is sourced from PubChem (CID 166087582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).