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

C26H33F2N7O4 — CID 169096062

IUPACmethyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCCn1ccc(=O)c(OCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(CC)n3)nnn2C)n1
InChIInChI=1S/C26H33F2N7O4/c1-5-10-35-11-9-22(36)25(31-35)39-15-21-24(30-32-33(21)3)19-7-8-20(18(6-2)29-19)34-14-17(12-23(37)38-4)13-26(27,28)16-34/h7-9,11,17H,5-6,10,12-16H2,1-4H3/t17-/m0/s1
InChIKeyFPHPOXGUPRFKBU-KRWDZBQOSA-N
MW545.59 g/mol
LogP3.01
Rot. Bonds10

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

methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 169096062) 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-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID169096062
Molecular FormulaC26H33F2N7O4
Molecular Weight545.59 g/mol
Exact Mass545.26
IUPAC Namemethyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCCn1ccc(=O)c(OCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(CC)n3)nnn2C)n1
InChIInChI=1S/C26H33F2N7O4/c1-5-10-35-11-9-22(36)25(31-35)39-15-21-24(30-32-33(21)3)19-7-8-20(18(6-2)29-19)34-14-17(12-23(37)38-4)13-26(27,28)16-34/h7-9,11,17H,5-6,10,12-16H2,1-4H3/t17-/m0/s1
InChIKeyFPHPOXGUPRFKBU-KRWDZBQOSA-N
XLogP3.01
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-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-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 169096062) is methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-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-[(4-oxo-1-propylpyridazin-3-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-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCCn1ccc(=O)c(OCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(CC)n3)nnn2C)n1.
What is the InChIKey of methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is FPHPOXGUPRFKBU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33F2N7O4/c1-5-10-35-11-9-22(36)25(31-35)39-15-21-24(30-32-33(21)3)19-7-8-20(18(6-2)29-19)34-14-17(12-23(37)38-4)13-26(27,28)16-34/h7-9,11,17H,5-6,10,12-16H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-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-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 169096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).