2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

C28H27F2N3O5 — CID 54647193

IUPAC2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F
InChIInChI=1S/C28H27F2N3O5/c29-18-1-3-23(30)17(10-18)14-32-26(35)13-20-12-22-21-11-19(33-27(36)9-16-5-7-31-8-6-16)2-4-24(21)38-28(22)25(15-34)37-20/h1-8,10-11,20,22,25,28,34H,9,12-15H2,(H,32,35)(H,33,36)/t20-,22+,25-,28-/m1/s1
InChIKeyQUIMTGQEYLWUJB-HYBZQTAMSA-N
MW523.54 g/mol
LogP3.24
Rot. Bonds8

About 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide (PubChem CID 54647193) has the molecular formula C28H27F2N3O5 and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
PubChem CID54647193
Molecular FormulaC28H27F2N3O5
Molecular Weight523.54 g/mol
Exact Mass523.19
IUPAC Name2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F
InChIInChI=1S/C28H27F2N3O5/c29-18-1-3-23(30)17(10-18)14-32-26(35)13-20-12-22-21-11-19(33-27(36)9-16-5-7-31-8-6-16)2-4-24(21)38-28(22)25(15-34)37-20/h1-8,10-11,20,22,25,28,34H,9,12-15H2,(H,32,35)(H,33,36)/t20-,22+,25-,28-/m1/s1
InChIKeyQUIMTGQEYLWUJB-HYBZQTAMSA-N
XLogP3.24
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide (CID 54647193) is 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide is O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F.
What is the InChIKey of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The InChIKey is QUIMTGQEYLWUJB-HYBZQTAMSA-N. The full InChI is InChI=1S/C28H27F2N3O5/c29-18-1-3-23(30)17(10-18)14-32-26(35)13-20-12-22-21-11-19(33-27(36)9-16-5-7-31-8-6-16)2-4-24(21)38-28(22)25(15-34)37-20/h1-8,10-11,20,22,25,28,34H,9,12-15H2,(H,32,35)(H,33,36)/t20-,22+,25-,28-/m1/s1.
What are the key properties of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide?
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide has a molecular weight of 523.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 54647193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).