trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H29FN4O5 — CID 163518324

About trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 163518324) has the molecular formula C23H29FN4O5 and a molecular weight of 460.51 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163518324
• Molecular Formula: C23H29FN4O5
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.21
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(F)n2)cnn1C)C1CCC1
• InChI: InChI=1S/C23H29FN4O5/c1-27(15-6-4-7-15)23(31)32-13-19-17(12-25-28(19)2)18-9-10-20(21(24)26-18)33-16-8-3-5-14(11-16)22(29)30/h9-10,12,14-16H,3-8,11,13H2,1-2H3,(H,29,30)/t14-,16-/m0/s1
• InChIKey: LNPKRZIWASVXHC-HOCLYGCPSA-N
• XLogP: 3.76
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 163518324) is trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(F)n2)cnn1C)C1CCC1.

What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is LNPKRZIWASVXHC-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H29FN4O5/c1-27(15-6-4-7-15)23(31)32-13-19-17(12-25-28(19)2)18-9-10-20(21(24)26-18)33-16-8-3-5-14(11-16)22(29)30/h9-10,12,14-16H,3-8,11,13H2,1-2H3,(H,29,30)/t14-,16-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163518324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).