[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate

C24H33N5O4 — CID 169174451

IUPAC[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Nc1ncnn2c([C@H]3CC[C@@](C#N)(COC(=O)CC(C)(C)C)O3)ccc12
InChIInChI=1S/C24H33N5O4/c1-22(2,3)11-19(30)28-21-17-8-7-16(29(17)27-15-26-21)18-9-10-24(13-25,33-18)14-32-20(31)12-23(4,5)6/h7-8,15,18H,9-12,14H2,1-6H3,(H,26,27,28,30)/t18-,24-/m1/s1
InChIKeySNBRPVBDYAHNOV-HOYKHHGWSA-N
MW455.56 g/mol
LogP4.20
Rot. Bonds6

About [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate

[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate (PubChem CID 169174451) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate
PubChem CID169174451
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Nc1ncnn2c([C@H]3CC[C@@](C#N)(COC(=O)CC(C)(C)C)O3)ccc12
InChIInChI=1S/C24H33N5O4/c1-22(2,3)11-19(30)28-21-17-8-7-16(29(17)27-15-26-21)18-9-10-24(13-25,33-18)14-32-20(31)12-23(4,5)6/h7-8,15,18H,9-12,14H2,1-6H3,(H,26,27,28,30)/t18-,24-/m1/s1
InChIKeySNBRPVBDYAHNOV-HOYKHHGWSA-N
XLogP4.20
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate with MolForge

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 169174945
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 1-methylcyclopropane-1-carboxylate;2-methoxypropan-2-ol
CID 169174467
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
CID 167478119
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529
formonitrile;[5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate;propane
CID 166530805
(Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate
CID 167477946
2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 169175082
methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
CID 166740422
[5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 166530760

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate?
The IUPAC name of [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate (CID 169174451) is [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate.
What is the SMILES notation for [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate?
The canonical SMILES for [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Nc1ncnn2c([C@H]3CC[C@@](C#N)(COC(=O)CC(C)(C)C)O3)ccc12.
What is the InChIKey of [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate?
The InChIKey is SNBRPVBDYAHNOV-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-22(2,3)11-19(30)28-21-17-8-7-16(29(17)27-15-26-21)18-9-10-24(13-25,33-18)14-32-20(31)12-23(4,5)6/h7-8,15,18H,9-12,14H2,1-6H3,(H,26,27,28,30)/t18-,24-/m1/s1.
What are the key properties of [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate?
[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate has a molecular weight of 455.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate is sourced from PubChem (CID 169174451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).