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-propan-2-ylacetamide

C18H26FN3O4 — CID 100661733

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-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1
InChIInChI=1S/C18H26FN3O4/c1-10(2)22-16(23)6-12-5-14-18(25-12)17(24)15(26-14)9-21-7-11-3-4-20-8-13(11)19/h3-4,8,10,12,14-15,17-18,21,24H,5-7,9H2,1-2H3,(H,22,23)/t12-,14+,15+,17+,18-/m0/s1
InChIKeyFYKHSVXEDCZTDH-UUWMRLDISA-N
MW367.42 g/mol
LogP0.51
Rot. Bonds7

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-propan-2-ylacetamide

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-propan-2-ylacetamide (PubChem CID 100661733) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
PubChem CID100661733
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
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-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1
InChIInChI=1S/C18H26FN3O4/c1-10(2)22-16(23)6-12-5-14-18(25-12)17(24)15(26-14)9-21-7-11-3-4-20-8-13(11)19/h3-4,8,10,12,14-15,17-18,21,24H,5-7,9H2,1-2H3,(H,22,23)/t12-,14+,15+,17+,18-/m0/s1
InChIKeyFYKHSVXEDCZTDH-UUWMRLDISA-N
XLogP0.51
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-propan-2-ylacetamide with MolForge

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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-propan-2-ylacetamide?
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-propan-2-ylacetamide (CID 100661733) 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-propan-2-ylacetamide.
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-propan-2-ylacetamide?
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-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is FYKHSVXEDCZTDH-UUWMRLDISA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-10(2)22-16(23)6-12-5-14-18(25-12)17(24)15(26-14)9-21-7-11-3-4-20-8-13(11)19/h3-4,8,10,12,14-15,17-18,21,24H,5-7,9H2,1-2H3,(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-propan-2-ylacetamide?
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-propan-2-ylacetamide has a molecular weight of 367.42 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-propan-2-ylacetamide is sourced from PubChem (CID 100661733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).