4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride

C17H19ClF4N6O2 — CID 167472112

IUPAC4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride
SMILESC[C@H](N)COc1ccnc(N2CCN(c3ncc(C(F)(F)F)cn3)C(=O)C2)c1F.Cl
InChIInChI=1S/C17H18F4N6O2.ClH/c1-10(22)9-29-12-2-3-23-15(14(12)18)26-4-5-27(13(28)8-26)16-24-6-11(7-25-16)17(19,20)21;/h2-3,6-7,10H,4-5,8-9,22H2,1H3;1H/t10-;/m0./s1
InChIKeyZPBVMMJALSDBIJ-PPHPATTJSA-N
MW450.82 g/mol
LogP2.03
Rot. Bonds5

About 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride

4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride (PubChem CID 167472112) has the molecular formula C17H19ClF4N6O2 and a molecular weight of 450.82 g/mol. Its IUPAC name is 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride
PubChem CID167472112
Molecular FormulaC17H19ClF4N6O2
Molecular Weight450.82 g/mol
Exact Mass450.12
IUPAC Name4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride
SMILESC[C@H](N)COc1ccnc(N2CCN(c3ncc(C(F)(F)F)cn3)C(=O)C2)c1F.Cl
InChIInChI=1S/C17H18F4N6O2.ClH/c1-10(22)9-29-12-2-3-23-15(14(12)18)26-4-5-27(13(28)8-26)16-24-6-11(7-25-16)17(19,20)21;/h2-3,6-7,10H,4-5,8-9,22H2,1H3;1H/t10-;/m0./s1
InChIKeyZPBVMMJALSDBIJ-PPHPATTJSA-N
XLogP2.03
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175531102
4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175531195
5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 175531104
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916
5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one
CID 175517664
4-(6-ethyl-5-fluoropyrimidin-4-yl)-1-(2-methoxy-4-pyridinyl)piperazin-2-one
CID 139022999
1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167443006
3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one;hydrochloride
CID 171493025
1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate
CID 175401728
5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one
CID 175531225
5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 167472113
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride?
The IUPAC name of 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride (CID 167472112) is 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride?
The canonical SMILES for 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride is C[C@H](N)COc1ccnc(N2CCN(c3ncc(C(F)(F)F)cn3)C(=O)C2)c1F.Cl.
What is the InChIKey of 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride?
The InChIKey is ZPBVMMJALSDBIJ-PPHPATTJSA-N. The full InChI is InChI=1S/C17H18F4N6O2.ClH/c1-10(22)9-29-12-2-3-23-15(14(12)18)26-4-5-27(13(28)8-26)16-24-6-11(7-25-16)17(19,20)21;/h2-3,6-7,10H,4-5,8-9,22H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride?
4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride has a molecular weight of 450.82 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 167472112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).