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

C25H32FN7O4 — CID 158886212

IUPACtrans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CN(C)c2nccc(OCC(C)F)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H32FN7O4/c1-15(26)14-36-22-10-11-27-25(29-22)32(3)13-20-23(30-31-33(20)4)19-8-9-21(16(2)28-19)37-18-7-5-6-17(12-18)24(34)35/h8-11,15,17-18H,5-7,12-14H2,1-4H3,(H,34,35)/t15?,17-,18-/m0/s1
InChIKeyJDQWJSXWDSYYGD-BEEDKBRMSA-N
MW513.57 g/mol
LogP3.37
Rot. Bonds10

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

trans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 158886212) has the molecular formula C25H32FN7O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID158886212
Molecular FormulaC25H32FN7O4
Molecular Weight513.57 g/mol
Exact Mass513.25
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CN(C)c2nccc(OCC(C)F)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H32FN7O4/c1-15(26)14-36-22-10-11-27-25(29-22)32(3)13-20-23(30-31-33(20)4)19-8-9-21(16(2)28-19)37-18-7-5-6-17(12-18)24(34)35/h8-11,15,17-18H,5-7,12-14H2,1-4H3,(H,34,35)/t15?,17-,18-/m0/s1
InChIKeyJDQWJSXWDSYYGD-BEEDKBRMSA-N
XLogP3.37
TPSA128.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.37
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-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158886212) is trans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]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-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CN(C)c2nccc(OCC(C)F)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is JDQWJSXWDSYYGD-BEEDKBRMSA-N. The full InChI is InChI=1S/C25H32FN7O4/c1-15(26)14-36-22-10-11-27-25(29-22)32(3)13-20-23(30-31-33(20)4)19-8-9-21(16(2)28-19)37-18-7-5-6-17(12-18)24(34)35/h8-11,15,17-18H,5-7,12-14H2,1-4H3,(H,34,35)/t15?,17-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[[4-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 513.57 g/mol, XLogP of 3.37, 10 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-(2-fluoropropoxy)pyrimidin-2-yl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158886212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).