[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate

C24H25N5O6 — CID 167334662

IUPAC[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
SMILESCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C24H25N5O6/c1-2-6-19(30)28-23-16-9-10-18(29(16)27-14-26-23)24(13-25)22(33)21(32)17(35-24)12-34-20(31)11-15-7-4-3-5-8-15/h3-5,7-10,14,17,21-22,32-33H,2,6,11-12H2,1H3,(H,26,27,28,30)/t17-,21-,22-,24+/m1/s1
InChIKeyCVVZCQUBTLDEDD-DBICXWQESA-N
MW479.49 g/mol
LogP1.09
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate

[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate (PubChem CID 167334662) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
PubChem CID167334662
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
SMILESCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C24H25N5O6/c1-2-6-19(30)28-23-16-9-10-18(29(16)27-14-26-23)24(13-25)22(33)21(32)17(35-24)12-34-20(31)11-15-7-4-3-5-8-15/h3-5,7-10,14,17,21-22,32-33H,2,6,11-12H2,1H3,(H,26,27,28,30)/t17-,21-,22-,24+/m1/s1
InChIKeyCVVZCQUBTLDEDD-DBICXWQESA-N
XLogP1.09
TPSA159.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate (CID 167334662) is [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate is CCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is CVVZCQUBTLDEDD-DBICXWQESA-N. The full InChI is InChI=1S/C24H25N5O6/c1-2-6-19(30)28-23-16-9-10-18(29(16)27-14-26-23)24(13-25)22(33)21(32)17(35-24)12-34-20(31)11-15-7-4-3-5-8-15/h3-5,7-10,14,17,21-22,32-33H,2,6,11-12H2,1H3,(H,26,27,28,30)/t17-,21-,22-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate?
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 479.49 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 167334662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).