4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol

C18H18F3N7O — CID 118324418

About 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol

4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol (PubChem CID 118324418) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol
• PubChem CID: 118324418
• Molecular Formula: C18H18F3N7O
• Molecular Weight: 405.38 g/mol
• Exact Mass: 405.15
• IUPAC Name: 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C3CNCC3O)nn2)c1
• InChI: InChI=1S/C18H18F3N7O/c1-10-4-12(13-9-28(27-26-13)14-7-22-8-15(14)29)24-17(5-10)25-16-6-11(2-3-23-16)18(19,20)21/h2-6,9,14-15,22,29H,7-8H2,1H3,(H,23,24,25)
• InChIKey: FSXYHUOZRYDWMZ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.38
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol?

The IUPAC name of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol (CID 118324418) is 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol.

What is the SMILES notation for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol?

The canonical SMILES for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C3CNCC3O)nn2)c1.

What is the InChIKey of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol?

The InChIKey is FSXYHUOZRYDWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-10-4-12(13-9-28(27-26-13)14-7-22-8-15(14)29)24-17(5-10)25-16-6-11(2-3-23-16)18(19,20)21/h2-6,9,14-15,22,29H,7-8H2,1H3,(H,23,24,25).

What are the key properties of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol?

4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol has a molecular weight of 405.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118324418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).