(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one

C20H14F5N3O3 — CID 153092128

IUPAC(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
SMILESNc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1O
InChIInChI=1S/C20H14F5N3O3/c21-12-2-1-5-27-19(12)11(7-16(29)15-8-14(26)17(30)9-28-15)10-3-4-18(13(22)6-10)31-20(23,24)25/h1-6,8-9,11,30H,7H2,(H2,26,28)/t11-/m0/s1
InChIKeyVPJIRCZJHWPLHL-NSHDSACASA-N
MW439.34 g/mol
LogP4.35
Rot. Bonds6

About (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one

(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 153092128) has the molecular formula C20H14F5N3O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID153092128
Molecular FormulaC20H14F5N3O3
Molecular Weight439.34 g/mol
Exact Mass439.10
IUPAC Name(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
SMILESNc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1O
InChIInChI=1S/C20H14F5N3O3/c21-12-2-1-5-27-19(12)11(7-16(29)15-8-14(26)17(30)9-28-15)10-3-4-18(13(22)6-10)31-20(23,24)25/h1-6,8-9,11,30H,7H2,(H2,26,28)/t11-/m0/s1
InChIKeyVPJIRCZJHWPLHL-NSHDSACASA-N
XLogP4.35
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Fluorophenyl)-5-((6-(trifluoromethyl)pyridin-3-yl)methoxy)picolinamide
CID 122539652
4-(2-Fluoro-4-methoxyphenyl)-5-((6-(trifluoromethyl)pyridin-3-yl)methoxy)picolinamide
CID 122539671
4-(2-Fluoro-4-methoxyphenyl)-5-(pyridin-3-ylmethoxy)picolinamide
CID 122539695
4-(2-Fluoro-4-methoxyphenyl)-5-((2-methylpyridin-4-yl)methoxy)picolinamide
CID 122539794
4-(4-Fluorophenyl)-5-(2-(methyl(2-(trifluoromethyl)pyridin-4-yl)amino)ethoxy)picolinamide
CID 122539598
4-(4-Fluorophenyl)-5-((1-(2-(trifluoromethyl)pyridin-4-yl)azetidin-3-yl)oxy)picolinamide
CID 122539629
4-(4-Fluorophenyl)-5-(3-6-(trifluoromethyl)pyridin-3-yl)oxy)propoxy)picolinamide
CID 122539667
4-(4-Fluorophenyl)-5-(2-((6-(trifluoromethyl)pyridin-3-yl)oxy)ethoxy)picolinamide
CID 122539792
(8-Hydroxy-[1,6]naphthyridin-7-yl)-(4-phenoxy-phenyl)-methanone
CID 44392692
5'-((3,5-Difluorobenzyl)oxy)-6-(trifluoromethyl)[3,4'-bipyridine]-2'-carboxamide
CID 122539675
4-[[2-Fluoro-3-(trifluoromethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoyl]amino]pyridine-2-carboxamide
CID 167370708
4-[[2-Fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 167370718

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one (CID 153092128) is (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one is Nc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1O.
What is the InChIKey of (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is VPJIRCZJHWPLHL-NSHDSACASA-N. The full InChI is InChI=1S/C20H14F5N3O3/c21-12-2-1-5-27-19(12)11(7-16(29)15-8-14(26)17(30)9-28-15)10-3-4-18(13(22)6-10)31-20(23,24)25/h1-6,8-9,11,30H,7H2,(H2,26,28)/t11-/m0/s1.
What are the key properties of (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?
(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 439.34 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 153092128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).