(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one

C22H23F2N5O3 — CID 145047043

IUPAC(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one
SMILESCC(=O)C1=CC(c2ncc(F)c(N3CC[C@H](O)C(=O)C3)n2)N(C)N1Cc1ccccc1F
InChIInChI=1S/C22H23F2N5O3/c1-13(30)17-9-18(27(2)29(17)11-14-5-3-4-6-15(14)23)21-25-10-16(24)22(26-21)28-8-7-19(31)20(32)12-28/h3-6,9-10,18-19,31H,7-8,11-12H2,1-2H3/t18?,19-/m0/s1
InChIKeyKIXJMJXFTMFBMN-GGYWPGCISA-N
MW443.45 g/mol
LogP1.77
Rot. Bonds5

About (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one

(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one (PubChem CID 145047043) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one.

Molecular Properties

Compound Name(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one
PubChem CID145047043
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one
SMILESCC(=O)C1=CC(c2ncc(F)c(N3CC[C@H](O)C(=O)C3)n2)N(C)N1Cc1ccccc1F
InChIInChI=1S/C22H23F2N5O3/c1-13(30)17-9-18(27(2)29(17)11-14-5-3-4-6-15(14)23)21-25-10-16(24)22(26-21)28-8-7-19(31)20(32)12-28/h3-6,9-10,18-19,31H,7-8,11-12H2,1-2H3/t18?,19-/m0/s1
InChIKeyKIXJMJXFTMFBMN-GGYWPGCISA-N
XLogP1.77
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one with MolForge

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Related Compounds

(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
CID 145047090
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
5-acetyl-N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]thiophene-2-carboxamide
CID 42310633
1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone
CID 118233328
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one
CID 86267521
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
(2S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 129381448
3-[(3S,4R)-4-[2-(2-fluorophenyl)acetyl]-3-methylpiperidin-1-yl]-1-methylpyrazin-2-one
CID 151916637
1-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylpropan-2-one
CID 147914844
1-[(2-fluorophenyl)methyl]-N-hydroxypyrrolo[3,2-c]pyridine-6-carboxamide
CID 87266262
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol
CID 123364104
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 131921487

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one?
The IUPAC name of (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one (CID 145047043) is (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one.
What is the SMILES notation for (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one?
The canonical SMILES for (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one is CC(=O)C1=CC(c2ncc(F)c(N3CC[C@H](O)C(=O)C3)n2)N(C)N1Cc1ccccc1F.
What is the InChIKey of (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one?
The InChIKey is KIXJMJXFTMFBMN-GGYWPGCISA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-13(30)17-9-18(27(2)29(17)11-14-5-3-4-6-15(14)23)21-25-10-16(24)22(26-21)28-8-7-19(31)20(32)12-28/h3-6,9-10,18-19,31H,7-8,11-12H2,1-2H3/t18?,19-/m0/s1.
What are the key properties of (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one?
(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one has a molecular weight of 443.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]-2-methyl-3H-pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-hydroxypiperidin-3-one is sourced from PubChem (CID 145047043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).