[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

C27H30FN5O5 — CID 170056115

IUPAC[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC[C@@H]1CC[C@](C#N)(c2ccc3c(NC(=O)CCc4ccc(F)cc4)ncnn23)O1
InChIInChI=1S/C27H30FN5O5/c1-26(2,3)25(35)37-17-36-14-20-12-13-27(15-29,38-20)22-10-9-21-24(30-16-31-33(21)22)32-23(34)11-6-18-4-7-19(28)8-5-18/h4-5,7-10,16,20H,6,11-14,17H2,1-3H3,(H,30,31,32,34)/t20-,27-/m0/s1
InChIKeyIZULTPDEURPQIX-DCFHFQCYSA-N
MW523.57 g/mol
LogP3.90
Rot. Bonds9

About [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (PubChem CID 170056115) has the molecular formula C27H30FN5O5 and a molecular weight of 523.57 g/mol. Its IUPAC name is [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
PubChem CID170056115
Molecular FormulaC27H30FN5O5
Molecular Weight523.57 g/mol
Exact Mass523.22
IUPAC Name[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC[C@@H]1CC[C@](C#N)(c2ccc3c(NC(=O)CCc4ccc(F)cc4)ncnn23)O1
InChIInChI=1S/C27H30FN5O5/c1-26(2,3)25(35)37-17-36-14-20-12-13-27(15-29,38-20)22-10-9-21-24(30-16-31-33(21)22)32-23(34)11-6-18-4-7-19(28)8-5-18/h4-5,7-10,16,20H,6,11-14,17H2,1-3H3,(H,30,31,32,34)/t20-,27-/m0/s1
InChIKeyIZULTPDEURPQIX-DCFHFQCYSA-N
XLogP3.90
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (CID 170056115) is [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC[C@@H]1CC[C@](C#N)(c2ccc3c(NC(=O)CCc4ccc(F)cc4)ncnn23)O1.
What is the InChIKey of [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The InChIKey is IZULTPDEURPQIX-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H30FN5O5/c1-26(2,3)25(35)37-17-36-14-20-12-13-27(15-29,38-20)22-10-9-21-24(30-16-31-33(21)22)32-23(34)11-6-18-4-7-19(28)8-5-18/h4-5,7-10,16,20H,6,11-14,17H2,1-3H3,(H,30,31,32,34)/t20-,27-/m0/s1.
What are the key properties of [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate has a molecular weight of 523.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170056115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).