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

C26H29FN6O4 — CID 170056085

IUPAC[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(NC(=O)CCc4ccc(F)cc4)ncnn23)O1
InChIInChI=1S/C26H29FN6O4/c1-16(2)23(29)25(35)36-13-19-11-12-26(14-28,37-19)21-9-8-20-24(30-15-31-33(20)21)32-22(34)10-5-17-3-6-18(27)7-4-17/h3-4,6-9,15-16,19,23H,5,10-13,29H2,1-2H3,(H,30,31,32,34)/t19-,23-,26-/m0/s1
InChIKeyJAXDCKMAHBGPPH-CZZAQMAHSA-N
MW508.55 g/mol
LogP2.86
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]methyl (2S)-2-amino-3-methylbutanoate

[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 170056085) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 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]methyl (2S)-2-amino-3-methylbutanoate.

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]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID170056085
Molecular FormulaC26H29FN6O4
Molecular Weight508.55 g/mol
Exact Mass508.22
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]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(NC(=O)CCc4ccc(F)cc4)ncnn23)O1
InChIInChI=1S/C26H29FN6O4/c1-16(2)23(29)25(35)36-13-19-11-12-26(14-28,37-19)21-9-8-20-24(30-15-31-33(20)21)32-22(34)10-5-17-3-6-18(27)7-4-17/h3-4,6-9,15-16,19,23H,5,10-13,29H2,1-2H3,(H,30,31,32,34)/t19-,23-,26-/m0/s1
InChIKeyJAXDCKMAHBGPPH-CZZAQMAHSA-N
XLogP2.86
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
CID 170056942
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056075
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 170054877
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170055046
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate
CID 167155712
(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide
CID 167334689
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 167334676

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]methyl (2S)-2-amino-3-methylbutanoate?
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]methyl (2S)-2-amino-3-methylbutanoate (CID 170056085) is [(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
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]methyl (2S)-2-amino-3-methylbutanoate?
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]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[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]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is JAXDCKMAHBGPPH-CZZAQMAHSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-16(2)23(29)25(35)36-13-19-11-12-26(14-28,37-19)21-9-8-20-24(30-15-31-33(20)21)32-22(34)10-5-17-3-6-18(27)7-4-17/h3-4,6-9,15-16,19,23H,5,10-13,29H2,1-2H3,(H,30,31,32,34)/t19-,23-,26-/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]methyl (2S)-2-amino-3-methylbutanoate?
[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 508.55 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 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]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 170056085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).