1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid

C29H28FN5O3 — CID 145047084

IUPAC1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(c4ccccc4)CC3)n2)nn1Cc1ccccc1C
InChIInChI=1S/C29H28FN5O3/c1-19-8-6-7-9-21(19)18-35-25(20(2)36)16-24(33-35)26-31-17-23(30)27(32-26)34-14-12-29(13-15-34,28(37)38)22-10-4-3-5-11-22/h3-11,16-17H,12-15,18H2,1-2H3,(H,37,38)
InChIKeyXEVVKZXFRFYBFA-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.66
Rot. Bonds7

About 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid

1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 145047084) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID145047084
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(c4ccccc4)CC3)n2)nn1Cc1ccccc1C
InChIInChI=1S/C29H28FN5O3/c1-19-8-6-7-9-21(19)18-35-25(20(2)36)16-24(33-35)26-31-17-23(30)27(32-26)34-14-12-29(13-15-34,28(37)38)22-10-4-3-5-11-22/h3-11,16-17H,12-15,18H2,1-2H3,(H,37,38)
InChIKeyXEVVKZXFRFYBFA-UHFFFAOYSA-N
XLogP4.66
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
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1-[[[2-[5-Acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
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[(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate
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2-(2-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid
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2-(2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid
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US20240216357, Example 234
CID 171743805

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid (CID 145047084) is 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid is CC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(c4ccccc4)CC3)n2)nn1Cc1ccccc1C.
What is the InChIKey of 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is XEVVKZXFRFYBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-19-8-6-7-9-21(19)18-35-25(20(2)36)16-24(33-35)26-31-17-23(30)27(32-26)34-14-12-29(13-15-34,28(37)38)22-10-4-3-5-11-22/h3-11,16-17H,12-15,18H2,1-2H3,(H,37,38).
What are the key properties of 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 513.57 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-acetyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 145047084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).