2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide

C20H25F2N7O3 — CID 174231161

About 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide

2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (PubChem CID 174231161) has the molecular formula C20H25F2N7O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
• PubChem CID: 174231161
• Molecular Formula: C20H25F2N7O3
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.20
• IUPAC Name: 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
• SMILES: CC(C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(N)n2)C1
• InChI: InChI=1S/C20H25F2N7O3/c1-11(18(30)26-15-4-5-16(28-27-15)32-10-12-2-3-12)29-7-6-20(21,22)13(9-29)14-8-24-19(31)17(23)25-14/h4-5,8,11-13H,2-3,6-7,9-10H2,1H3,(H2,23,25)(H,24,31)(H,26,27,30)/t11?,13-/m1/s1
• InChIKey: MCRTZLIYFDUPOJ-GLGOKHISSA-N
• XLogP: 1.38
• TPSA: 139.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?

The IUPAC name of 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (CID 174231161) is 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.

What is the SMILES notation for 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?

The canonical SMILES for 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is CC(C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(N)n2)C1.

What is the InChIKey of 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?

The InChIKey is MCRTZLIYFDUPOJ-GLGOKHISSA-N. The full InChI is InChI=1S/C20H25F2N7O3/c1-11(18(30)26-15-4-5-16(28-27-15)32-10-12-2-3-12)29-7-6-20(21,22)13(9-29)14-8-24-19(31)17(23)25-14/h4-5,8,11-13H,2-3,6-7,9-10H2,1H3,(H2,23,25)(H,24,31)(H,26,27,30)/t11?,13-/m1/s1.

What are the key properties of 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?

2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide has a molecular weight of 449.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 174231161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).