curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H28CmF3N8O- — CID 170642354

About curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642354) has the molecular formula C24H28CmF3N8O- and a molecular weight of 748.54 g/mol. Its IUPAC name is curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 170642354
• Molecular Formula: C24H28CmF3N8O-
• Molecular Weight: 748.54 g/mol
• Exact Mass: 744.30
• IUPAC Name: curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N[C@H]2CCN(C[C-](C)C)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.[Cm]
• InChI: InChI=1S/C24H28F3N8O.Cm/c1-14(2)11-33-8-7-18(17(25)12-33)28-24-29-23(36-3)22-16(6-9-34(22)31-24)15-4-5-19-20(10-15)35(32-30-19)13-21(26)27;/h4-6,9-10,17-18,21H,7-8,11-13H2,1-3H3,(H,28,31);/q-1;/t17-,18+;/m1./s1
• InChIKey: BBXSGZREYROKTO-URBRKQAFSA-N
• XLogP: 3.85
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642354) is curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@H]2CCN(C[C-](C)C)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.[Cm].

What is the InChIKey of curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is BBXSGZREYROKTO-URBRKQAFSA-N. The full InChI is InChI=1S/C24H28F3N8O.Cm/c1-14(2)11-33-8-7-18(17(25)12-33)28-24-29-23(36-3)22-16(6-9-34(22)31-24)15-4-5-19-20(10-15)35(32-30-19)13-21(26)27;/h4-6,9-10,17-18,21H,7-8,11-13H2,1-3H3,(H,28,31);/q-1;/t17-,18+;/m1./s1.

What are the key properties of curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 748.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).