2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide

C18H26FN3O5 — CID 100662698

IUPAC2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1
InChIInChI=1S/C18H26FN3O5/c1-25-5-4-22-16(23)7-12-6-14-18(26-12)17(24)15(27-14)10-21-8-11-2-3-20-9-13(11)19/h2-3,9,12,14-15,17-18,21,24H,4-8,10H2,1H3,(H,22,23)/t12-,14+,15+,17+,18-/m0/s1
InChIKeyWIYOYXXQUJBHNW-UUWMRLDISA-N
MW383.42 g/mol
LogP-0.25
Rot. Bonds9

About 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 100662698) has the molecular formula C18H26FN3O5 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID100662698
Molecular FormulaC18H26FN3O5
Molecular Weight383.42 g/mol
Exact Mass383.19
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1
InChIInChI=1S/C18H26FN3O5/c1-25-5-4-22-16(23)7-12-6-14-18(26-12)17(24)15(27-14)10-21-8-11-2-3-20-9-13(11)19/h2-3,9,12,14-15,17-18,21,24H,4-8,10H2,1H3,(H,22,23)/t12-,14+,15+,17+,18-/m0/s1
InChIKeyWIYOYXXQUJBHNW-UUWMRLDISA-N
XLogP-0.25
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (CID 100662698) is 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is WIYOYXXQUJBHNW-UUWMRLDISA-N. The full InChI is InChI=1S/C18H26FN3O5/c1-25-5-4-22-16(23)7-12-6-14-18(26-12)17(24)15(27-14)10-21-8-11-2-3-20-9-13(11)19/h2-3,9,12,14-15,17-18,21,24H,4-8,10H2,1H3,(H,22,23)/t12-,14+,15+,17+,18-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 383.42 g/mol, XLogP of -0.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 100662698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).