2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C36H38F3N9O2 — CID 147173168

About 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 147173168) has the molecular formula C36H38F3N9O2 and a molecular weight of 685.76 g/mol. Its IUPAC name is 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 147173168
• Molecular Formula: C36H38F3N9O2
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.31
• IUPAC Name: 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2O)ccc1N)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C36H38F3N9O2/c1-45-22-43-33(44-45)25-4-2-23(3-5-25)24-9-14-47(15-10-24)31(49)20-46-16-11-35(21-46)12-17-48(34(35)50)26-6-7-30(40)27(18-26)32(41)28-19-42-13-8-29(28)36(37,38)39/h2-9,13,18-19,22,34,41,50H,10-12,14-17,20-21,40H2,1H3/b41-32+/t34?,35-/m0/s1
• InChIKey: BYCUKWYMQVLMPH-UENXWDRQSA-N
• XLogP: 4.43
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 147173168) is 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2O)ccc1N)c1cnccc1C(F)(F)F.

What is the InChIKey of 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is BYCUKWYMQVLMPH-UENXWDRQSA-N. The full InChI is InChI=1S/C36H38F3N9O2/c1-45-22-43-33(44-45)25-4-2-23(3-5-25)24-9-14-47(15-10-24)31(49)20-46-16-11-35(21-46)12-17-48(34(35)50)26-6-7-30(40)27(18-26)32(41)28-19-42-13-8-29(28)36(37,38)39/h2-9,13,18-19,22,34,41,50H,10-12,14-17,20-21,40H2,1H3/b41-32+/t34?,35-/m0/s1.

What are the key properties of 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 685.76 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-hydroxy-2,7-diazaspiro[4.4]nonan-7-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 147173168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).