(2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C12H11F2N5O4 — CID 168841210

About (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 168841210) has the molecular formula C12H11F2N5O4 and a molecular weight of 327.25 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
• PubChem CID: 168841210
• Molecular Formula: C12H11F2N5O4
• Molecular Weight: 327.25 g/mol
• Exact Mass: 327.08
• IUPAC Name: (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
• SMILES: N#C[C@@]1(c2cc(F)c3c(NO)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C12H11F2N5O4/c13-5-1-7(19-8(5)11(18-22)16-4-17-19)12(3-15)10(14)9(21)6(2-20)23-12/h1,4,6,9-10,20-22H,2H2,(H,16,17,18)/t6-,9-,10-,12+/m1/s1
• InChIKey: APUIISDHLUFPEQ-CWLXEDRGSA-N
• XLogP: -0.52
• TPSA: 135.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.25
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The IUPAC name of (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 168841210) is (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

What is the SMILES notation for (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The canonical SMILES for (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@@]1(c2cc(F)c3c(NO)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1F.

What is the InChIKey of (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The InChIKey is APUIISDHLUFPEQ-CWLXEDRGSA-N. The full InChI is InChI=1S/C12H11F2N5O4/c13-5-1-7(19-8(5)11(18-22)16-4-17-19)12(3-15)10(14)9(21)6(2-20)23-12/h1,4,6,9-10,20-22H,2H2,(H,16,17,18)/t6-,9-,10-,12+/m1/s1.

What are the key properties of (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

(2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 327.25 g/mol, XLogP of -0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-3-fluoro-2-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 168841210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).