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

C23H29N7O4 — CID 166513512

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCOc1nccc(Nc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C23H29N7O4/c1-4-12-33-23-24-11-10-19(27-23)26-21-20(28-29-30(21)3)17-8-9-18(14(2)25-17)34-16-7-5-6-15(13-16)22(31)32/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,31,32)(H,24,26,27)/t15-,16-/m0/s1
InChIKeyPWGVAJIDXBYQOM-HOTGVXAUSA-N
MW467.53 g/mol
LogP3.53
Rot. Bonds9

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

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166513512) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID166513512
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCOc1nccc(Nc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C23H29N7O4/c1-4-12-33-23-24-11-10-19(27-23)26-21-20(28-29-30(21)3)17-8-9-18(14(2)25-17)34-16-7-5-6-15(13-16)22(31)32/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,31,32)(H,24,26,27)/t15-,16-/m0/s1
InChIKeyPWGVAJIDXBYQOM-HOTGVXAUSA-N
XLogP3.53
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166513512) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]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-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCOc1nccc(Nc2c(-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-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is PWGVAJIDXBYQOM-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-4-12-33-23-24-11-10-19(27-23)26-21-20(28-29-30(21)3)17-8-9-18(14(2)25-17)34-16-7-5-6-15(13-16)22(31)32/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,31,32)(H,24,26,27)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166513512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).