1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide

C17H19F6N5O3S2 — CID 91138653

IUPAC1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide
SMILESC=S(NS(=O)(=O)C(F)(F)F)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIInChI=1S/C17H19F6N5O3S2/c1-9(10(2)29)25-14-13(16(18,19)20)8-24-15(27-14)26-11-4-6-12(7-5-11)32(3)28-33(30,31)17(21,22)23/h4-10,28-29H,3H2,1-2H3,(H2,24,25,26,27)/t9-,10-,32?/m1/s1
InChIKeyCQFRRISBDDIBIL-ABIDKTMBSA-N
MW519.49 g/mol
LogP3.83
Rot. Bonds8

About 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide

1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide (PubChem CID 91138653) has the molecular formula C17H19F6N5O3S2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide
PubChem CID91138653
Molecular FormulaC17H19F6N5O3S2
Molecular Weight519.49 g/mol
Exact Mass519.08
IUPAC Name1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide
SMILESC=S(NS(=O)(=O)C(F)(F)F)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIInChI=1S/C17H19F6N5O3S2/c1-9(10(2)29)25-14-13(16(18,19)20)8-24-15(27-14)26-11-4-6-12(7-5-11)32(3)28-33(30,31)17(21,22)23/h4-10,28-29H,3H2,1-2H3,(H2,24,25,26,27)/t9-,10-,32?/m1/s1
InChIKeyCQFRRISBDDIBIL-ABIDKTMBSA-N
XLogP3.83
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide with MolForge

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Related Compounds

3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123663133
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123723559
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381193
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
CID 24856571
(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764095
2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 88853945
N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 123526215
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide (CID 91138653) is 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide is C=S(NS(=O)(=O)C(F)(F)F)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H](C)[C@@H](C)O)n2)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide?
The InChIKey is CQFRRISBDDIBIL-ABIDKTMBSA-N. The full InChI is InChI=1S/C17H19F6N5O3S2/c1-9(10(2)29)25-14-13(16(18,19)20)8-24-15(27-14)26-11-4-6-12(7-5-11)32(3)28-33(30,31)17(21,22)23/h4-10,28-29H,3H2,1-2H3,(H2,24,25,26,27)/t9-,10-,32?/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide?
1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide has a molecular weight of 519.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide is sourced from PubChem (CID 91138653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).