ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate

C32H34N7O7P — CID 77192973

About ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate

ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 77192973) has the molecular formula C32H34N7O7P and a molecular weight of 659.64 g/mol. Its IUPAC name is ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 77192973
• Molecular Formula: C32H34N7O7P
• Molecular Weight: 659.64 g/mol
• Exact Mass: 659.23
• IUPAC Name: ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: CCOC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)C1O)Oc1ccccc1
• InChI: InChI=1S/C32H34N7O7P/c1-3-43-31(41)25(15-21-16-35-24-12-8-7-11-23(21)24)38-47(42,46-22-9-5-4-6-10-22)44-17-27-29(40)20(2)32(18-33,45-27)28-14-13-26-30(34)36-19-37-39(26)28/h4-14,16,19-20,25,27,29,35,40H,3,15,17H2,1-2H3,(H,38,42)(H2,34,36,37)
• InChIKey: ZUXZUELAQSDZCA-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 199.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (CID 77192973) is ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)C1O)Oc1ccccc1.

What is the InChIKey of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is ZUXZUELAQSDZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N7O7P/c1-3-43-31(41)25(15-21-16-35-24-12-8-7-11-23(21)24)38-47(42,46-22-9-5-4-6-10-22)44-17-27-29(40)20(2)32(18-33,45-27)28-14-13-26-30(34)36-19-37-39(26)28/h4-14,16,19-20,25,27,29,35,40H,3,15,17H2,1-2H3,(H,38,42)(H2,34,36,37).

What are the key properties of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?

ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 659.64 g/mol, XLogP of 3.88, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 77192973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).