2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

C25H25F3N6O5 — CID 171929399

About 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171929399) has the molecular formula C25H25F3N6O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171929399
• Molecular Formula: C25H25F3N6O5
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)c1cccc2cn(-c3ccc(NC(=O)C4CCCC5CC(N)C(=O)N54)cc3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24N6O3.C2HF3O2/c24-18-11-16-4-2-6-19(29(16)23(18)32)22(31)26-14-7-9-15(10-8-14)28-12-13-3-1-5-17(21(25)30)20(13)27-28;3-2(4,5)1(6)7/h1,3,5,7-10,12,16,18-19H,2,4,6,11,24H2,(H2,25,30)(H,26,31);(H,6,7)
• InChIKey: SIBGURUNIOICIW-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 173.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 171929399) is 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc2cn(-c3ccc(NC(=O)C4CCCC5CC(N)C(=O)N54)cc3)nc12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SIBGURUNIOICIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3.C2HF3O2/c24-18-11-16-4-2-6-19(29(16)23(18)32)22(31)26-14-7-9-15(10-8-14)28-12-13-3-1-5-17(21(25)30)20(13)27-28;3-2(4,5)1(6)7/h1,3,5,7-10,12,16,18-19H,2,4,6,11,24H2,(H2,25,30)(H,26,31);(H,6,7).

What are the key properties of 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?

2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.51 g/mol, XLogP of 2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).