1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea

C35H35BrFN5O3 — CID 24876064

About 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea

1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea (PubChem CID 24876064) has the molecular formula C35H35BrFN5O3 and a molecular weight of 672.60 g/mol. Its IUPAC name is 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
• PubChem CID: 24876064
• Molecular Formula: C35H35BrFN5O3
• Molecular Weight: 672.60 g/mol
• Exact Mass: 671.19
• IUPAC Name: 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
• SMILES: Cc1cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)c(Br)c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C35H35BrFN5O3/c1-23-17-29(32(36)33(43)41(23)21-24-11-6-5-7-12-24)45-22-26-14-9-8-13-25(26)20-38-34(44)39-31-19-30(35(2,3)4)40-42(31)28-16-10-15-27(37)18-28/h5-19H,20-22H2,1-4H3,(H2,38,39,44)
• InChIKey: JMNMDLCGYUCIHE-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.60
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea (CID 24876064) is 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea is Cc1cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)c(Br)c(=O)n1Cc1ccccc1.

What is the InChIKey of 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?

The InChIKey is JMNMDLCGYUCIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BrFN5O3/c1-23-17-29(32(36)33(43)41(23)21-24-11-6-5-7-12-24)45-22-26-14-9-8-13-25(26)20-38-34(44)39-31-19-30(35(2,3)4)40-42(31)28-16-10-15-27(37)18-28/h5-19H,20-22H2,1-4H3,(H2,38,39,44).

What are the key properties of 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?

1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea has a molecular weight of 672.60 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 24876064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).