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

C35H34BrF2N5O3 — CID 24876066

IUPAC1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]urea
SMILESCc1cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1
InChIInChI=1S/C35H34BrF2N5O3/c1-22-16-29(32(36)33(44)42(22)20-23-10-6-5-7-11-23)46-21-25-13-9-8-12-24(25)19-39-34(45)40-31-18-30(35(2,3)4)41-43(31)28-15-14-26(37)17-27(28)38/h5-18H,19-21H2,1-4H3,(H2,39,40,45)
InChIKeyUGNRFCGBERNALY-UHFFFAOYSA-N
MW690.59 g/mol
LogP7.63
Rot. Bonds9

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

1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]urea (PubChem CID 24876066) has the molecular formula C35H34BrF2N5O3 and a molecular weight of 690.59 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-(2,4-difluorophenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]urea
PubChem CID24876066
Molecular FormulaC35H34BrF2N5O3
Molecular Weight690.59 g/mol
Exact Mass689.18
IUPAC Name1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]urea
SMILESCc1cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1
InChIInChI=1S/C35H34BrF2N5O3/c1-22-16-29(32(36)33(44)42(22)20-23-10-6-5-7-11-23)46-21-25-13-9-8-12-24(25)19-39-34(45)40-31-18-30(35(2,3)4)41-43(31)28-15-14-26(37)17-27(28)38/h5-18H,19-21H2,1-4H3,(H2,39,40,45)
InChIKeyUGNRFCGBERNALY-UHFFFAOYSA-N
XLogP7.63
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)pyrazol-5-yl]urea (CID 24876066) is 1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)pyrazol-5-yl]urea is Cc1cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2F)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-(2,4-difluorophenyl)pyrazol-5-yl]urea?
The InChIKey is UGNRFCGBERNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrF2N5O3/c1-22-16-29(32(36)33(44)42(22)20-23-10-6-5-7-11-23)46-21-25-13-9-8-12-24(25)19-39-34(45)40-31-18-30(35(2,3)4)41-43(31)28-15-14-26(37)17-27(28)38/h5-18H,19-21H2,1-4H3,(H2,39,40,45).
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-(2,4-difluorophenyl)pyrazol-5-yl]urea?
1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]urea has a molecular weight of 690.59 g/mol, XLogP of 7.63, 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-(2,4-difluorophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 24876066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).