1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea

C22H23F2N5O3S — CID 74767096

IUPAC1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea
SMILESCCNC(=O)N=S(C)(=O)Cc1ccnc(Nc2cc(-c3ccc(F)cc3OC)c(F)cn2)c1
InChIInChI=1S/C22H23F2N5O3S/c1-4-25-22(30)29-33(3,31)13-14-7-8-26-20(9-14)28-21-11-17(18(24)12-27-21)16-6-5-15(23)10-19(16)32-2/h5-12H,4,13H2,1-3H3,(H,25,30)(H,26,27,28)
InChIKeyVOBIBMFFZFFTTC-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.50
Rot. Bonds7

About 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea

1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea (PubChem CID 74767096) has the molecular formula C22H23F2N5O3S and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea
PubChem CID74767096
Molecular FormulaC22H23F2N5O3S
Molecular Weight475.52 g/mol
Exact Mass475.15
IUPAC Name1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea
SMILESCCNC(=O)N=S(C)(=O)Cc1ccnc(Nc2cc(-c3ccc(F)cc3OC)c(F)cn2)c1
InChIInChI=1S/C22H23F2N5O3S/c1-4-25-22(30)29-33(3,31)13-14-7-8-26-20(9-14)28-21-11-17(18(24)12-27-21)16-6-5-15(23)10-19(16)32-2/h5-12H,4,13H2,1-3H3,(H,25,30)(H,26,27,28)
InChIKeyVOBIBMFFZFFTTC-UHFFFAOYSA-N
XLogP4.50
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The IUPAC name of 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea (CID 74767096) is 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea is CCNC(=O)N=S(C)(=O)Cc1ccnc(Nc2cc(-c3ccc(F)cc3OC)c(F)cn2)c1.
What is the InChIKey of 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The InChIKey is VOBIBMFFZFFTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3S/c1-4-25-22(30)29-33(3,31)13-14-7-8-26-20(9-14)28-21-11-17(18(24)12-27-21)16-6-5-15(23)10-19(16)32-2/h5-12H,4,13H2,1-3H3,(H,25,30)(H,26,27,28).
What are the key properties of 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea has a molecular weight of 475.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 74767096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).