1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C22H17ClF3N9O4 — CID 118334414

About 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334414) has the molecular formula C22H17ClF3N9O4 and a molecular weight of 563.88 g/mol. Its IUPAC name is 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118334414
• Molecular Formula: C22H17ClF3N9O4
• Molecular Weight: 563.88 g/mol
• Exact Mass: 563.10
• IUPAC Name: 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nnc(C(F)(F)Cl)o2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C22H17ClF3N9O4/c23-22(25,26)20-31-32-21(39-20)30-19(38)15-6-12(24)8-34(15)16(36)9-35-14-2-1-10(11-3-4-28-29-7-11)5-13(14)17(33-35)18(27)37/h1-5,7,12,15H,6,8-9H2,(H2,27,37)(H,30,32,38)
• InChIKey: YMDKXDULWLFCAG-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 175.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.88
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334414) is 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nnc(C(F)(F)Cl)o2)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is YMDKXDULWLFCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N9O4/c23-22(25,26)20-31-32-21(39-20)30-19(38)15-6-12(24)8-34(15)16(36)9-35-14-2-1-10(11-3-4-28-29-7-11)5-13(14)17(33-35)18(27)37/h1-5,7,12,15H,6,8-9H2,(H2,27,37)(H,30,32,38).

What are the key properties of 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 563.88 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[5-[chloro(difluoro)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).