[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate

C20H26N6O6 — CID 167258814

About [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate

[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate (PubChem CID 167258814) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
• PubChem CID: 167258814
• Molecular Formula: C20H26N6O6
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.19
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
• SMILES: CCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(=O)[C@@H](N)C(C)C)ncnn23)O[C@@H]1CO
• InChI: InChI=1S/C20H26N6O6/c1-4-14(28)31-16-12(7-27)32-20(8-21,17(16)29)13-6-5-11-18(23-9-24-26(11)13)25-19(30)15(22)10(2)3/h5-6,9-10,12,15-17,27,29H,4,7,22H2,1-3H3,(H,23,24,25,30)/t12-,15+,16-,17-,20+/m1/s1
• InChIKey: FIFXGJHDNBWIFY-IDXPAVDQSA-N
• XLogP: -0.56
• TPSA: 185.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate (CID 167258814) is [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate is CCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(=O)[C@@H](N)C(C)C)ncnn23)O[C@@H]1CO.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate?

The InChIKey is FIFXGJHDNBWIFY-IDXPAVDQSA-N. The full InChI is InChI=1S/C20H26N6O6/c1-4-14(28)31-16-12(7-27)32-20(8-21,17(16)29)13-6-5-11-18(23-9-24-26(11)13)25-19(30)15(22)10(2)3/h5-6,9-10,12,15-17,27,29H,4,7,22H2,1-3H3,(H,23,24,25,30)/t12-,15+,16-,17-,20+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate?

[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate has a molecular weight of 446.46 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate is sourced from PubChem (CID 167258814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).