N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide

C28H21F3N6O2S — CID 67995815

About N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide

N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide (PubChem CID 67995815) has the molecular formula C28H21F3N6O2S and a molecular weight of 562.58 g/mol. Its IUPAC name is N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 67995815
• Molecular Formula: C28H21F3N6O2S
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1cccc(-c2cc(Nc3ccc(CN4CC(F)(F)C4)cn3)c(=O)[nH]n2)c1F)c1cc2ccccc2s1
• InChI: InChI=1S/C28H21F3N6O2S/c29-25-18(5-3-6-19(25)34-27(39)23-10-17-4-1-2-7-22(17)40-23)20-11-21(26(38)36-35-20)33-24-9-8-16(12-32-24)13-37-14-28(30,31)15-37/h1-12H,13-15H2,(H,34,39)(H,36,38)(H,32,33,35)
• InChIKey: BQMXIAXKPWIDPL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide (CID 67995815) is N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(-c2cc(Nc3ccc(CN4CC(F)(F)C4)cn3)c(=O)[nH]n2)c1F)c1cc2ccccc2s1.

What is the InChIKey of N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is BQMXIAXKPWIDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O2S/c29-25-18(5-3-6-19(25)34-27(39)23-10-17-4-1-2-7-22(17)40-23)20-11-21(26(38)36-35-20)33-24-9-8-16(12-32-24)13-37-14-28(30,31)15-37/h1-12H,13-15H2,(H,34,39)(H,36,38)(H,32,33,35).

What are the key properties of N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?

N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 67995815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).