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

C24H32FN5O4 — CID 138719595

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

trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719595) has the molecular formula C24H32FN5O4 and a molecular weight of 473.55 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 138719595
• Molecular Formula: C24H32FN5O4
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.24
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNC(=O)CCC2CC(F)C2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H32FN5O4/c1-14-21(34-18-5-3-4-16(12-18)24(32)33)8-7-19(27-14)23-20(30(2)29-28-23)13-26-22(31)9-6-15-10-17(25)11-15/h7-8,15-18H,3-6,9-13H2,1-2H3,(H,26,31)(H,32,33)/t15?,16-,17?,18-/m0/s1
• InChIKey: RVIWTFQWGCTBLO-IKJBURDNSA-N
• XLogP: 3.35
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719595) is trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-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-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNC(=O)CCC2CC(F)C2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is RVIWTFQWGCTBLO-IKJBURDNSA-N. The full InChI is InChI=1S/C24H32FN5O4/c1-14-21(34-18-5-3-4-16(12-18)24(32)33)8-7-19(27-14)23-20(30(2)29-28-23)13-26-22(31)9-6-15-10-17(25)11-15/h7-8,15-18H,3-6,9-13H2,1-2H3,(H,26,31)(H,32,33)/t15?,16-,17?,18-/m0/s1.

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

trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).