1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C27H20F4N8O4 — CID 118323768

About 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323768) has the molecular formula C27H20F4N8O4 and a molecular weight of 596.50 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118323768
• Molecular Formula: C27H20F4N8O4
• Molecular Weight: 596.50 g/mol
• Exact Mass: 596.15
• IUPAC Name: 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(c2noc3ccccc23)C(F)(F)F)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C27H20F4N8O4/c28-16-10-20(26(42)39(27(29,30)31)25-17-3-1-2-4-21(17)43-36-25)37(12-16)22(40)13-38-19-6-5-14(15-7-8-33-34-11-15)9-18(19)23(35-38)24(32)41/h1-9,11,16,20H,10,12-13H2,(H2,32,41)/t16-,20+/m1/s1
• InChIKey: QUUSWQOSQQITRQ-UZLBHIALSA-N
• XLogP: 3.23
• TPSA: 153.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323768) is 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(c2noc3ccccc23)C(F)(F)F)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is QUUSWQOSQQITRQ-UZLBHIALSA-N. The full InChI is InChI=1S/C27H20F4N8O4/c28-16-10-20(26(42)39(27(29,30)31)25-17-3-1-2-4-21(17)43-36-25)37(12-16)22(40)13-38-19-6-5-14(15-7-8-33-34-11-15)9-18(19)23(35-38)24(32)41/h1-9,11,16,20H,10,12-13H2,(H2,32,41)/t16-,20+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 596.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[1,2-benzoxazol-3-yl(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).