[(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

C25H33N5O7 — CID 170054877

About [(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

[(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 (PubChem CID 170054877) has the molecular formula C25H33N5O7 and a molecular weight of 515.57 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-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 170054877
• Molecular Formula: C25H33N5O7
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.24
• IUPAC Name: [(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
• SMILES: CCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)[C@@H](C)C(C)C)[C@@H](OC(=O)CC)[C@H]3O)ccc12
• InChI: InChI=1S/C25H33N5O7/c1-6-8-19(31)29-23-16-9-10-18(30(16)28-13-27-23)25(12-26)22(33)21(36-20(32)7-2)17(37-25)11-35-24(34)15(5)14(3)4/h9-10,13-15,17,21-22,33H,6-8,11H2,1-5H3,(H,27,28,29,31)/t15-,17+,21+,22+,25-/m0/s1
• InChIKey: VBDDDRXYKHCWFF-SKRCNBSASA-N
• XLogP: 2.10
• TPSA: 165.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate?

The IUPAC name of [(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) is [(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.

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-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate?

The canonical SMILES for [(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 is CCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)[C@@H](C)C(C)C)[C@@H](OC(=O)CC)[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-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate?

The InChIKey is VBDDDRXYKHCWFF-SKRCNBSASA-N. The full InChI is InChI=1S/C25H33N5O7/c1-6-8-19(31)29-23-16-9-10-18(30(16)28-13-27-23)25(12-26)22(33)21(36-20(32)7-2)17(37-25)11-35-24(34)15(5)14(3)4/h9-10,13-15,17,21-22,33H,6-8,11H2,1-5H3,(H,27,28,29,31)/t15-,17+,21+,22+,25-/m0/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-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate?

[(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 has a molecular weight of 515.57 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 170054877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).