N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

C19H19F2N3O6 — CID 157055098

About N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 157055098) has the molecular formula C19H19F2N3O6 and a molecular weight of 423.37 g/mol. Its IUPAC name is N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
• PubChem CID: 157055098
• Molecular Formula: C19H19F2N3O6
• Molecular Weight: 423.37 g/mol
• Exact Mass: 423.12
• IUPAC Name: N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
• SMILES: CC1Cc2cc(C(=O)Nc3ccn(C4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)ccc2O1
• InChI: InChI=1S/C19H19F2N3O6/c1-9-6-11-7-10(2-3-12(11)29-9)16(27)22-14-4-5-24(18(28)23-14)17-19(20,21)15(26)13(8-25)30-17/h2-5,7,9,13,15,17,25-26H,6,8H2,1H3,(H,22,23,27,28)/t9?,13-,15-,17?/m1/s1
• InChIKey: FFIFKCSHDMSEAL-HDEHEIHSSA-N
• XLogP: 0.70
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?

The IUPAC name of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide (CID 157055098) is N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide.

What is the SMILES notation for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?

The canonical SMILES for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide is CC1Cc2cc(C(=O)Nc3ccn(C4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)ccc2O1.

What is the InChIKey of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?

The InChIKey is FFIFKCSHDMSEAL-HDEHEIHSSA-N. The full InChI is InChI=1S/C19H19F2N3O6/c1-9-6-11-7-10(2-3-12(11)29-9)16(27)22-14-4-5-24(18(28)23-14)17-19(20,21)15(26)13(8-25)30-17/h2-5,7,9,13,15,17,25-26H,6,8H2,1H3,(H,22,23,27,28)/t9?,13-,15-,17?/m1/s1.

What are the key properties of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?

N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 423.37 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 157055098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).