1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one

C23H18F3N5OS — CID 158574460

IUPAC1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cc(-c2cccnc2)ncn1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C23H18F3N5OS/c1-14(9-20(32)19-10-18(29-13-30-19)15-3-2-8-27-11-15)21-12-28-22(33-21)31-17-6-4-16(5-7-17)23(24,25)26/h2-8,10-14H,9H2,1H3,(H,28,31)
InChIKeyQMWGFTRSGHEUCA-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.13
Rot. Bonds7

About 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one

1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one (PubChem CID 158574460) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
PubChem CID158574460
Molecular FormulaC23H18F3N5OS
Molecular Weight469.49 g/mol
Exact Mass469.12
IUPAC Name1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cc(-c2cccnc2)ncn1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C23H18F3N5OS/c1-14(9-20(32)19-10-18(29-13-30-19)15-3-2-8-27-11-15)21-12-28-22(33-21)31-17-6-4-16(5-7-17)23(24,25)26/h2-8,10-14H,9H2,1H3,(H,28,31)
InChIKeyQMWGFTRSGHEUCA-UHFFFAOYSA-N
XLogP6.13
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butanoyl]pyrimidine-4-carboxamide
CID 159828006
1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
CID 152997764
1-(2-amino-1-methylimidazo[4,5-c]pyridin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
CID 157102571
(3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
CID 149134513
N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-[1,3]thiazolo[4,5-c]pyridine-6-carboxamide
CID 46842332
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 160668696
(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 148998186
1-[2-(methylamino)-2-oxoethyl]-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 90959471
1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 88575129
3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
CID 59982989
N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide
CID 58496100
5-ethyl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 91324659

Frequently Asked Questions

What is the IUPAC name of 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one (CID 158574460) is 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one is CC(CC(=O)c1cc(-c2cccnc2)ncn1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is QMWGFTRSGHEUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c1-14(9-20(32)19-10-18(29-13-30-19)15-3-2-8-27-11-15)21-12-28-22(33-21)31-17-6-4-16(5-7-17)23(24,25)26/h2-8,10-14H,9H2,1H3,(H,28,31).
What are the key properties of 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?
1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 469.49 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 158574460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).