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

C36H37BrFN5O4 — CID 24875973

IUPAC1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
SMILESCOc1ccc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(F)c3)c(Br)c2=O)cc1
InChIInChI=1S/C36H37BrFN5O4/c1-23-17-30(33(37)34(44)42(23)21-24-13-15-29(46-5)16-14-24)47-22-26-10-7-6-9-25(26)20-39-35(45)40-32-19-31(36(2,3)4)41-43(32)28-12-8-11-27(38)18-28/h6-19H,20-22H2,1-5H3,(H2,39,40,45)
InChIKeyIPRKDWQZHQPYLP-UHFFFAOYSA-N
MW702.63 g/mol
LogP7.50
Rot. Bonds10

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

1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea (PubChem CID 24875973) has the molecular formula C36H37BrFN5O4 and a molecular weight of 702.63 g/mol. Its IUPAC name is 1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
PubChem CID24875973
Molecular FormulaC36H37BrFN5O4
Molecular Weight702.63 g/mol
Exact Mass701.20
IUPAC Name1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
SMILESCOc1ccc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(F)c3)c(Br)c2=O)cc1
InChIInChI=1S/C36H37BrFN5O4/c1-23-17-30(33(37)34(44)42(23)21-24-13-15-29(46-5)16-14-24)47-22-26-10-7-6-9-25(26)20-39-35(45)40-32-19-31(36(2,3)4)41-43(32)28-12-8-11-27(38)18-28/h6-19H,20-22H2,1-5H3,(H2,39,40,45)
InChIKeyIPRKDWQZHQPYLP-UHFFFAOYSA-N
XLogP7.50
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.63
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-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-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea (CID 24875973) is 1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-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-[[3-bromo-1-[(4-methoxyphenyl)methyl]-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-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea is COc1ccc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(F)c3)c(Br)c2=O)cc1.
What is the InChIKey of 1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
The InChIKey is IPRKDWQZHQPYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BrFN5O4/c1-23-17-30(33(37)34(44)42(23)21-24-13-15-29(46-5)16-14-24)47-22-26-10-7-6-9-25(26)20-39-35(45)40-32-19-31(36(2,3)4)41-43(32)28-12-8-11-27(38)18-28/h6-19H,20-22H2,1-5H3,(H2,39,40,45).
What are the key properties of 1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-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 702.63 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[3-bromo-1-[(4-methoxyphenyl)methyl]-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 24875973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).