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

C22H24F3N7O3 — CID 158524961

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

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 158524961) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 158524961
• Molecular Formula: C22H24F3N7O3
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.19
• IUPAC Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNc2cc(C(F)(F)F)ncn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C22H24F3N7O3/c1-12-17(35-14-5-3-4-13(8-14)21(33)34)7-6-15(29-12)20-16(32(2)31-30-20)10-26-19-9-18(22(23,24)25)27-11-28-19/h6-7,9,11,13-14H,3-5,8,10H2,1-2H3,(H,33,34)(H,26,27,28)/t13-,14-/m0/s1
• InChIKey: HMRHQOOULWAMAZ-KBPBESRZSA-N
• XLogP: 3.63
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]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-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158524961) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]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-(trifluoromethyl)pyrimidin-4-yl]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-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2cc(C(F)(F)F)ncn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is HMRHQOOULWAMAZ-KBPBESRZSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-12-17(35-14-5-3-4-13(8-14)21(33)34)7-6-15(29-12)20-16(32(2)31-30-20)10-26-19-9-18(22(23,24)25)27-11-28-19/h6-7,9,11,13-14H,3-5,8,10H2,1-2H3,(H,33,34)(H,26,27,28)/t13-,14-/m0/s1.

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

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 491.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158524961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).