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

C26H33F2N7O4 — CID 169096080

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

methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 169096080) has the molecular formula C26H33F2N7O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
• PubChem CID: 169096080
• Molecular Formula: C26H33F2N7O4
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.26
• IUPAC Name: methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
• SMILES: CCCn1cc(OCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(CC)n3)nnn2C)c(=O)cn1
• InChI: InChI=1S/C26H33F2N7O4/c1-5-9-35-14-23(22(36)12-29-35)39-15-21-25(31-32-33(21)3)19-7-8-20(18(6-2)30-19)34-13-17(10-24(37)38-4)11-26(27,28)16-34/h7-8,12,14,17H,5-6,9-11,13,15-16H2,1-4H3/t17-/m0/s1
• InChIKey: MXPSXIZFSPPBLV-KRWDZBQOSA-N
• XLogP: 3.01
• TPSA: 117.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 169096080) is methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCCn1cc(OCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(CC)n3)nnn2C)c(=O)cn1.

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

The InChIKey is MXPSXIZFSPPBLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33F2N7O4/c1-5-9-35-14-23(22(36)12-29-35)39-15-21-25(31-32-33(21)3)19-7-8-20(18(6-2)30-19)34-13-17(10-24(37)38-4)11-26(27,28)16-34/h7-8,12,14,17H,5-6,9-11,13,15-16H2,1-4H3/t17-/m0/s1.

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

methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 545.59 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(5-oxo-2-propylpyridazin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 169096080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).