3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide

C22H22ClFN6O2 — CID 175993796

About 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide

3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide (PubChem CID 175993796) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide.

Molecular Properties

• Compound Name: 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide
• PubChem CID: 175993796
• Molecular Formula: C22H22ClFN6O2
• Molecular Weight: 456.91 g/mol
• Exact Mass: 456.15
• IUPAC Name: 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide
• SMILES: CN(CCC(N)=O)C1COC1c1ncccc1Nc1cnnc(-c2cc(Cl)ccc2F)c1
• InChI: InChI=1S/C22H22ClFN6O2/c1-30(8-6-20(25)31)19-12-32-22(19)21-17(3-2-7-26-21)28-14-10-18(29-27-11-14)15-9-13(23)4-5-16(15)24/h2-5,7,9-11,19,22H,6,8,12H2,1H3,(H2,25,31)(H,28,29)
• InChIKey: WNTKBGZIWDXVMK-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.91
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide?

The IUPAC name of 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide (CID 175993796) is 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide.

What is the SMILES notation for 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide?

The canonical SMILES for 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide is CN(CCC(N)=O)C1COC1c1ncccc1Nc1cnnc(-c2cc(Cl)ccc2F)c1.

What is the InChIKey of 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide?

The InChIKey is WNTKBGZIWDXVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-30(8-6-20(25)31)19-12-32-22(19)21-17(3-2-7-26-21)28-14-10-18(29-27-11-14)15-9-13(23)4-5-16(15)24/h2-5,7,9-11,19,22H,6,8,12H2,1H3,(H2,25,31)(H,28,29).

What are the key properties of 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide?

3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide has a molecular weight of 456.91 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide is sourced from PubChem (CID 175993796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).