1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea

C27H19Br2Cl2F2N3O2S — CID 59639360

IUPAC1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(Cc2nc(Sc3ccc(F)cc3F)c(Br)cc2Br)C(=O)Nc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C27H19Br2Cl2F2N3O2S/c1-38-17-8-5-15(6-9-17)13-36(27(37)35-25-20(30)3-2-4-21(25)31)14-23-18(28)12-19(29)26(34-23)39-24-10-7-16(32)11-22(24)33/h2-12H,13-14H2,1H3,(H,35,37)
InChIKeyDLTIBVWRMSFIOE-UHFFFAOYSA-N
MW718.25 g/mol
LogP9.59
Rot. Bonds8

About 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea

1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea (PubChem CID 59639360) has the molecular formula C27H19Br2Cl2F2N3O2S and a molecular weight of 718.25 g/mol. Its IUPAC name is 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea
PubChem CID59639360
Molecular FormulaC27H19Br2Cl2F2N3O2S
Molecular Weight718.25 g/mol
Exact Mass714.89
IUPAC Name1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(Cc2nc(Sc3ccc(F)cc3F)c(Br)cc2Br)C(=O)Nc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C27H19Br2Cl2F2N3O2S/c1-38-17-8-5-15(6-9-17)13-36(27(37)35-25-20(30)3-2-4-21(25)31)14-23-18(28)12-19(29)26(34-23)39-24-10-7-16(32)11-22(24)33/h2-12H,13-14H2,1H3,(H,35,37)
InChIKeyDLTIBVWRMSFIOE-UHFFFAOYSA-N
XLogP9.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.25
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea (CID 59639360) is 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea is COc1ccc(CN(Cc2nc(Sc3ccc(F)cc3F)c(Br)cc2Br)C(=O)Nc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea?
The InChIKey is DLTIBVWRMSFIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br2Cl2F2N3O2S/c1-38-17-8-5-15(6-9-17)13-36(27(37)35-25-20(30)3-2-4-21(25)31)14-23-18(28)12-19(29)26(34-23)39-24-10-7-16(32)11-22(24)33/h2-12H,13-14H2,1H3,(H,35,37).
What are the key properties of 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea?
1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea has a molecular weight of 718.25 g/mol, XLogP of 9.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 59639360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).