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

C24H29N7O4 — CID 157157555

IUPACtrans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2nccc(N3CCC3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=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)14-34-24-25-10-9-21(27-24)31-11-4-12-31/h7-10,16-17H,3-6,11-14H2,1-2H3,(H,32,33)/t16-,17-/m0/s1
InChIKeyALZLLLCUSFNOLW-IRXDYDNUSA-N
MW479.54 g/mol
LogP2.79
Rot. Bonds8

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

trans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 157157555) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID157157555
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2nccc(N3CCC3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=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)14-34-24-25-10-9-21(27-24)31-11-4-12-31/h7-10,16-17H,3-6,11-14H2,1-2H3,(H,32,33)/t16-,17-/m0/s1
InChIKeyALZLLLCUSFNOLW-IRXDYDNUSA-N
XLogP2.79
TPSA128.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)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-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 157157555) is trans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)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-(azetidin-1-yl)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-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2nccc(N3CCC3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ALZLLLCUSFNOLW-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)14-34-24-25-10-9-21(27-24)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-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-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-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157157555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).