1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C16H15F3N4O — CID 160986541

IUPAC1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)15-4-1-10(8-21-15)13-7-11(22-9-23-13)2-3-14(24)12-5-6-20-12/h1,4,7-9,12,20H,2-3,5-6H2/t12-/m0/s1
InChIKeyLHAHYHGBUDNFMU-LBPRGKRZSA-N
MW336.32 g/mol
LogP2.42
Rot. Bonds5

About 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 160986541) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
PubChem CID160986541
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)15-4-1-10(8-21-15)13-7-11(22-9-23-13)2-3-14(24)12-5-6-20-12/h1,4,7-9,12,20H,2-3,5-6H2/t12-/m0/s1
InChIKeyLHAHYHGBUDNFMU-LBPRGKRZSA-N
XLogP2.42
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 158025716
tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379468
1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate
CID 158121788
tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379470
1-[(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 157347425
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
CID 157312343
tert-butyl (2R,3R)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379466
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 147006050
1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 159941530
1-[(2S,5R)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 159814531
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 161037887
tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157296601

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 160986541) is 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1.
What is the InChIKey of 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is LHAHYHGBUDNFMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)15-4-1-10(8-21-15)13-7-11(22-9-23-13)2-3-14(24)12-5-6-20-12/h1,4,7-9,12,20H,2-3,5-6H2/t12-/m0/s1.
What are the key properties of 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 336.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 160986541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).