trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H32N6O3 — CID 162105500

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCc1cccc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C25H32N6O3/c1-4-7-18-9-6-11-23(28-18)26-15-21-24(29-30-31(21)3)20-12-13-22(16(2)27-20)34-19-10-5-8-17(14-19)25(32)33/h6,9,11-13,17,19H,4-5,7-8,10,14-15H2,1-3H3,(H,26,28)(H,32,33)/t17-,19-/m0/s1
InChIKeyZFLKSAIFKULJKL-HKUYNNGSSA-N
MW464.57 g/mol
LogP4.17
Rot. Bonds9

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 162105500) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID162105500
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCc1cccc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C25H32N6O3/c1-4-7-18-9-6-11-23(28-18)26-15-21-24(29-30-31(21)3)20-12-13-22(16(2)27-20)34-19-10-5-8-17(14-19)25(32)33/h6,9,11-13,17,19H,4-5,7-8,10,14-15H2,1-3H3,(H,26,28)(H,32,33)/t17-,19-/m0/s1
InChIKeyZFLKSAIFKULJKL-HKUYNNGSSA-N
XLogP4.17
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 162105500) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCc1cccc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ZFLKSAIFKULJKL-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-4-7-18-9-6-11-23(28-18)26-15-21-24(29-30-31(21)3)20-12-13-22(16(2)27-20)34-19-10-5-8-17(14-19)25(32)33/h6,9,11-13,17,19H,4-5,7-8,10,14-15H2,1-3H3,(H,26,28)(H,32,33)/t17-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162105500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).