2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide

C22H29F2N5O3 — CID 174231018

About 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide

2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide (PubChem CID 174231018) has the molecular formula C22H29F2N5O3 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide
• PubChem CID: 174231018
• Molecular Formula: C22H29F2N5O3
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.22
• IUPAC Name: 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide
• SMILES: CC(C(=O)Nc1ccc(OCC(C)(C)C)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
• InChI: InChI=1S/C22H29F2N5O3/c1-14(20(31)26-17-6-8-19(28-27-17)32-13-21(2,3)4)29-10-9-22(23,24)16(12-29)15-5-7-18(30)25-11-15/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,25,30)(H,26,27,31)/t14?,16-/m1/s1
• InChIKey: UOVHXNXVLWXBCQ-BZSJEYESSA-N
• XLogP: 3.04
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide?

The IUPAC name of 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide (CID 174231018) is 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide.

What is the SMILES notation for 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide?

The canonical SMILES for 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide is CC(C(=O)Nc1ccc(OCC(C)(C)C)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.

What is the InChIKey of 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide?

The InChIKey is UOVHXNXVLWXBCQ-BZSJEYESSA-N. The full InChI is InChI=1S/C22H29F2N5O3/c1-14(20(31)26-17-6-8-19(28-27-17)32-13-21(2,3)4)29-10-9-22(23,24)16(12-29)15-5-7-18(30)25-11-15/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,25,30)(H,26,27,31)/t14?,16-/m1/s1.

What are the key properties of 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide?

2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide has a molecular weight of 449.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 174231018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).