methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

C26H33F2N7O3 — CID 162730154

About methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162730154) has the molecular formula C26H33F2N7O3 and a molecular weight of 529.59 g/mol. Its IUPAC name is methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
• PubChem CID: 162730154
• Molecular Formula: C26H33F2N7O3
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.26
• IUPAC Name: methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
• SMILES: CCCc1ccnn(CCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C)n3)nnn2C)c1=O
• InChI: InChI=1S/C26H33F2N7O3/c1-5-6-19-9-11-29-35(25(19)37)12-10-22-24(31-32-33(22)3)20-7-8-21(17(2)30-20)34-15-18(13-23(36)38-4)14-26(27,28)16-34/h7-9,11,18H,5-6,10,12-16H2,1-4H3/t18-/m0/s1
• InChIKey: ZLZSQEVUSDATIT-SFHVURJKSA-N
• XLogP: 2.96
• TPSA: 108.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 162730154) is methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is CCCc1ccnn(CCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C)n3)nnn2C)c1=O.

What is the InChIKey of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?

The InChIKey is ZLZSQEVUSDATIT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33F2N7O3/c1-5-6-19-9-11-29-35(25(19)37)12-10-22-24(31-32-33(22)3)20-7-8-21(17(2)30-20)34-15-18(13-23(36)38-4)14-26(27,28)16-34/h7-9,11,18H,5-6,10,12-16H2,1-4H3/t18-/m0/s1.

What are the key properties of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?

methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 529.59 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162730154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).