[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide

C22H17F6N5O2S — CID 123766690

IUPAC[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide
SMILESCOCCS(=O)(=Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)NC#N
InChIInChI=1S/C22H17F6N5O2S/c1-35-4-5-36(34,31-12-29)11-13-6-14(22(26,27)28)8-16(7-13)32-21-30-10-19(25)20(33-21)17-3-2-15(23)9-18(17)24/h2-3,6-11H,4-5H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyHOGFHJCFAICHMM-UHFFFAOYSA-N
MW529.47 g/mol
LogP4.39
Rot. Bonds8

About [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide

[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide (PubChem CID 123766690) has the molecular formula C22H17F6N5O2S and a molecular weight of 529.47 g/mol. Its IUPAC name is [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide.

Molecular Properties

Compound Name[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide
PubChem CID123766690
Molecular FormulaC22H17F6N5O2S
Molecular Weight529.47 g/mol
Exact Mass529.10
IUPAC Name[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide
SMILESCOCCS(=O)(=Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)NC#N
InChIInChI=1S/C22H17F6N5O2S/c1-35-4-5-36(34,31-12-29)11-13-6-14(22(26,27)28)8-16(7-13)32-21-30-10-19(25)20(33-21)17-3-2-15(23)9-18(17)24/h2-3,6-11H,4-5H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyHOGFHJCFAICHMM-UHFFFAOYSA-N
XLogP4.39
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide?
The IUPAC name of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide (CID 123766690) is [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide.
What is the SMILES notation for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide?
The canonical SMILES for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide is COCCS(=O)(=Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)NC#N.
What is the InChIKey of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide?
The InChIKey is HOGFHJCFAICHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O2S/c1-35-4-5-36(34,31-12-29)11-13-6-14(22(26,27)28)8-16(7-13)32-21-30-10-19(25)20(33-21)17-3-2-15(23)9-18(17)24/h2-3,6-11H,4-5H2,1H3,(H,31,34)(H,30,32,33).
What are the key properties of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide?
[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide has a molecular weight of 529.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide is sourced from PubChem (CID 123766690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).