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

C26H36N4O5 — CID 163865320

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

trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 163865320) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163865320
• Molecular Formula: C26H36N4O5
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.27
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2c(C)nn(C)c2COC(=O)N(C)C2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C26H36N4O5/c1-16-23(35-20-11-7-8-18(14-20)25(31)32)13-12-21(27-16)24-17(2)28-30(4)22(24)15-34-26(33)29(3)19-9-5-6-10-19/h12-13,18-20H,5-11,14-15H2,1-4H3,(H,31,32)/t18-,20-/m0/s1
• InChIKey: PGCWCCDXHGDYBI-ICSRJNTNSA-N
• XLogP: 4.63
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 163865320) is trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2c(C)nn(C)c2COC(=O)N(C)C2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is PGCWCCDXHGDYBI-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-16-23(35-20-11-7-8-18(14-20)25(31)32)13-12-21(27-16)24-17(2)28-30(4)22(24)15-34-26(33)29(3)19-9-5-6-10-19/h12-13,18-20H,5-11,14-15H2,1-4H3,(H,31,32)/t18-,20-/m0/s1.

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

trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of 4.63, 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-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163865320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).