trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H27FN6O4 — CID 158155305

About trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 158155305) has the molecular formula C23H27FN6O4 and a molecular weight of 470.51 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 158155305
• Molecular Formula: C23H27FN6O4
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.21
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2COc2nccc(C(C)F)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C23H27FN6O4/c1-13(24)17-9-10-25-23(27-17)33-12-19-21(28-29-30(19)3)18-7-8-20(14(2)26-18)34-16-6-4-5-15(11-16)22(31)32/h7-10,13,15-16H,4-6,11-12H2,1-3H3,(H,31,32)/t13?,15-,16-/m0/s1
• InChIKey: JKOGKUUWOINVKJ-FMYDAXTQSA-N
• XLogP: 3.61
• TPSA: 125.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158155305) is trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2nccc(C(C)F)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is JKOGKUUWOINVKJ-FMYDAXTQSA-N. The full InChI is InChI=1S/C23H27FN6O4/c1-13(24)17-9-10-25-23(27-17)33-12-19-21(28-29-30(19)3)18-7-8-20(14(2)26-18)34-16-6-4-5-15(11-16)22(31)32/h7-10,13,15-16H,4-6,11-12H2,1-3H3,(H,31,32)/t13?,15-,16-/m0/s1.

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

trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 470.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-[[4-(1-fluoroethyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158155305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).