1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C30H30FN9O3 — CID 118334396

About 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334396) has the molecular formula C30H30FN9O3 and a molecular weight of 583.63 g/mol. Its IUPAC name is 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118334396
• Molecular Formula: C30H30FN9O3
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.25
• IUPAC Name: 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cncc(C3CC4CCC3N4)c2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C30H30FN9O3/c31-19-9-26(30(43)37-21-7-18(11-33-13-21)22-10-20-2-3-24(22)36-20)39(14-19)27(41)15-40-25-4-1-16(17-5-6-34-35-12-17)8-23(25)28(38-40)29(32)42/h1,4-8,11-13,19-20,22,24,26,36H,2-3,9-10,14-15H2,(H2,32,42)(H,37,43)
• InChIKey: ZTILCWRHHZFHMJ-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 161.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334396) is 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cncc(C3CC4CCC3N4)c2)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is ZTILCWRHHZFHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O3/c31-19-9-26(30(43)37-21-7-18(11-33-13-21)22-10-20-2-3-24(22)36-20)39(14-19)27(41)15-40-25-4-1-16(17-5-6-34-35-12-17)8-23(25)28(38-40)29(32)42/h1,4-8,11-13,19-20,22,24,26,36H,2-3,9-10,14-15H2,(H2,32,42)(H,37,43).

What are the key properties of 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 583.63 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).