4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C28H30F3IN8O2 — CID 89334210

About 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 89334210) has the molecular formula C28H30F3IN8O2 and a molecular weight of 694.50 g/mol. Its IUPAC name is 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 89334210
• Molecular Formula: C28H30F3IN8O2
• Molecular Weight: 694.50 g/mol
• Exact Mass: 694.15
• IUPAC Name: 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: CN(C)CC(C)(C)NC(=O)c1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2CI)cc1
• InChI: InChI=1S/C28H30F3IN8O2/c1-27(2,14-39(3)4)38-25(41)20-13-40-23(24(33)34-15-35-40)22(20)16-6-9-19(10-7-16)36-26(42)37-21-11-18(28(29,30)31)8-5-17(21)12-32/h5-11,13,15H,12,14H2,1-4H3,(H,38,41)(H2,33,34,35)(H2,36,37,42)
• InChIKey: BVPISATZRFRCOT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 129.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.50
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 89334210) is 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CN(C)CC(C)(C)NC(=O)c1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2CI)cc1.

What is the InChIKey of 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is BVPISATZRFRCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3IN8O2/c1-27(2,14-39(3)4)38-25(41)20-13-40-23(24(33)34-15-35-40)22(20)16-6-9-19(10-7-16)36-26(42)37-21-11-18(28(29,30)31)8-5-17(21)12-32/h5-11,13,15H,12,14H2,1-4H3,(H,38,41)(H2,33,34,35)(H2,36,37,42).

What are the key properties of 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 694.50 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 89334210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).