[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium

C22H26F3N4O2+ — CID 177136329

About [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium

[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium (PubChem CID 177136329) has the molecular formula C22H26F3N4O2+ and a molecular weight of 435.47 g/mol. Its IUPAC name is [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium.

Molecular Properties

• Compound Name: [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium
• PubChem CID: 177136329
• Molecular Formula: C22H26F3N4O2+
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.20
• IUPAC Name: [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium
• SMILES: Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=[NH+]/CC2CC(=O)N(C(C)C)C2)c(N)n1
• InChI: InChI=1S/C22H25F3N4O2/c1-12(2)29-11-14(7-19(29)31)9-27-10-15-4-5-17(28-21(15)26)20-13(3)6-16(8-18(20)30)22(23,24)25/h4-6,8,10,12,14,30H,7,9,11H2,1-3H3,(H2,26,28)/p+1/b27-10+
• InChIKey: CTNCPMQFJXALFW-YPXUMCKCSA-O
• XLogP: 2.12
• TPSA: 93.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium?

The IUPAC name of [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium (CID 177136329) is [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium.

What is the SMILES notation for [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium?

The canonical SMILES for [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=[NH+]/CC2CC(=O)N(C(C)C)C2)c(N)n1.

What is the InChIKey of [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium?

The InChIKey is CTNCPMQFJXALFW-YPXUMCKCSA-O. The full InChI is InChI=1S/C22H25F3N4O2/c1-12(2)29-11-14(7-19(29)31)9-27-10-15-4-5-17(28-21(15)26)20-13(3)6-16(8-18(20)30)22(23,24)25/h4-6,8,10,12,14,30H,7,9,11H2,1-3H3,(H2,26,28)/p+1/b27-10+.

What are the key properties of [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium?

[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium has a molecular weight of 435.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium is sourced from PubChem (CID 177136329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).