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

C24H29N7O4 — CID 159277101

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

trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 159277101) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-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-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 159277101
• Molecular Formula: C24H29N7O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.23
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2COc2ccnc(N3CCC3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H29N7O4/c1-15-20(35-17-6-3-5-16(13-17)23(32)33)8-7-18(26-15)22-19(30(2)29-28-22)14-34-21-9-10-25-24(27-21)31-11-4-12-31/h7-10,16-17H,3-6,11-14H2,1-2H3,(H,32,33)/t16-,17-/m0/s1
• InChIKey: KYLHZVZOHCAPEL-IRXDYDNUSA-N
• XLogP: 2.79
• TPSA: 128.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-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-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 159277101) is trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-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-[[2-(azetidin-1-yl)pyrimidin-4-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-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2ccnc(N3CCC3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is KYLHZVZOHCAPEL-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-15-20(35-17-6-3-5-16(13-17)23(32)33)8-7-18(26-15)22-19(30(2)29-28-22)14-34-21-9-10-25-24(27-21)31-11-4-12-31/h7-10,16-17H,3-6,11-14H2,1-2H3,(H,32,33)/t16-,17-/m0/s1.

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

trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159277101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).