4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile

C24H32F3N5O2 — CID 144713381

About 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile

4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile (PubChem CID 144713381) has the molecular formula C24H32F3N5O2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile
• PubChem CID: 144713381
• Molecular Formula: C24H32F3N5O2
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.25
• IUPAC Name: 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile
• SMILES: CC.C[C@@H](c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F.N#CC[C@H]1CCCOC1
• InChI: InChI=1S/C15H15F3N4O.C7H11NO.C2H6/c1-8(15(16,17)18)9-2-4-10(5-3-9)22-13(20)12-11(19)6-7-21-14(12)23;8-4-3-7-2-1-5-9-6-7;1-2/h2-8H,1H3,(H2,20,22)(H3,19,21,23);7H,1-3,5-6H2;1-2H3/t8-;7-;/m01./s1
• InChIKey: JWYXVQWGXOUKSC-DLSQCLFNSA-N
• XLogP: 5.01
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile?

The IUPAC name of 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile (CID 144713381) is 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile.

What is the SMILES notation for 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile?

The canonical SMILES for 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile is CC.C[C@@H](c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F.N#CC[C@H]1CCCOC1.

What is the InChIKey of 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile?

The InChIKey is JWYXVQWGXOUKSC-DLSQCLFNSA-N. The full InChI is InChI=1S/C15H15F3N4O.C7H11NO.C2H6/c1-8(15(16,17)18)9-2-4-10(5-3-9)22-13(20)12-11(19)6-7-21-14(12)23;8-4-3-7-2-1-5-9-6-7;1-2/h2-8H,1H3,(H2,20,22)(H3,19,21,23);7H,1-3,5-6H2;1-2H3/t8-;7-;/m01./s1.

What are the key properties of 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile?

4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile has a molecular weight of 479.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile is sourced from PubChem (CID 144713381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).