3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide

C20H18F5N5O2S — CID 146529253

IUPAC3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide
SMILESCNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)CCC(C)(F)F)c(F)c2F)n1
InChIInChI=1S/C20H18F5N5O2S/c1-20(24,25)6-9-33(31)30-17-12(21)10-14(15(22)16(17)23)32-18-11(4-3-7-27-18)13-5-8-28-19(26-2)29-13/h3-5,7-8,10,30H,6,9H2,1-2H3,(H,26,28,29)
InChIKeyAJYKWFHWMMDEIE-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.91
Rot. Bonds9

About 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide

3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide (PubChem CID 146529253) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide.

Molecular Properties

Compound Name3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide
PubChem CID146529253
Molecular FormulaC20H18F5N5O2S
Molecular Weight487.45 g/mol
Exact Mass487.11
IUPAC Name3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide
SMILESCNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)CCC(C)(F)F)c(F)c2F)n1
InChIInChI=1S/C20H18F5N5O2S/c1-20(24,25)6-9-33(31)30-17-12(21)10-14(15(22)16(17)23)32-18-11(4-3-7-27-18)13-5-8-28-19(26-2)29-13/h3-5,7-8,10,30H,6,9H2,1-2H3,(H,26,28,29)
InChIKeyAJYKWFHWMMDEIE-UHFFFAOYSA-N
XLogP4.91
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide
CID 146528223
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528089
1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146529284
N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
CID 146528110
1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46890314
N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146451249
[2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 171771748
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 156701906
1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588499
4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine
CID 146529215
1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 167358730
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 175109388

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide?
The IUPAC name of 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide (CID 146529253) is 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide.
What is the SMILES notation for 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide?
The canonical SMILES for 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide is CNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)CCC(C)(F)F)c(F)c2F)n1.
What is the InChIKey of 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide?
The InChIKey is AJYKWFHWMMDEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c1-20(24,25)6-9-33(31)30-17-12(21)10-14(15(22)16(17)23)32-18-11(4-3-7-27-18)13-5-8-28-19(26-2)29-13/h3-5,7-8,10,30H,6,9H2,1-2H3,(H,26,28,29).
What are the key properties of 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide?
3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide has a molecular weight of 487.45 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide is sourced from PubChem (CID 146529253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).