N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide

C17H18FN5O5 — CID 130206911

IUPACN-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide
SMILESCC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@H]4OC(C)(C)O[C@@H]34)cc(F)c12
InChIInChI=1S/C17H18FN5O5/c1-8(25)22-15-11-9(18)4-10(23(11)21-7-20-15)12-13-14(28-16(2,3)26-13)17(5-19,6-24)27-12/h4,7,12-14,24H,6H2,1-3H3,(H,20,21,22,25)/t12-,13-,14-,17+/m0/s1
InChIKeyIUOKPJUGYVMYMX-AYMQEEERSA-N
MW391.36 g/mol
LogP0.67
Rot. Bonds3

About N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide

N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide (PubChem CID 130206911) has the molecular formula C17H18FN5O5 and a molecular weight of 391.36 g/mol. Its IUPAC name is N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide
PubChem CID130206911
Molecular FormulaC17H18FN5O5
Molecular Weight391.36 g/mol
Exact Mass391.13
IUPAC NameN-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide
SMILESCC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@H]4OC(C)(C)O[C@@H]34)cc(F)c12
InChIInChI=1S/C17H18FN5O5/c1-8(25)22-15-11-9(18)4-10(23(11)21-7-20-15)12-13-14(28-16(2,3)26-13)17(5-19,6-24)27-12/h4,7,12-14,24H,6H2,1-3H3,(H,20,21,22,25)/t12-,13-,14-,17+/m0/s1
InChIKeyIUOKPJUGYVMYMX-AYMQEEERSA-N
XLogP0.67
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide with MolForge

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Related Compounds

[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
CID 166731816
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 130206972
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[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-4-yl]methyl methyl carbonate
CID 169175005
(2R,3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 118060977
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[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-4-yl]methyl hydrogen carbonate
CID 172556338
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[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-4-yl]methyl ethyl carbonate
CID 169175001
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[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-4-yl]methyl 2-phenylethyl carbonate
CID 169174950
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[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-4-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 170399722
2-[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[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-4-yl]methyl]-4,4-dimethylpentanoic acid
CID 174241349
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[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-4-yl]methyl 2-ethylbutanoate
CID 169174458
[7-[(3aS,6S,6aS)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
CID 118060958
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[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-4-yl]methyl 3-fluoro-2,2-dimethylpropanoate
CID 169174627

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide?
The IUPAC name of N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide (CID 130206911) is N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide.
What is the SMILES notation for N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide?
The canonical SMILES for N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide is CC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@H]4OC(C)(C)O[C@@H]34)cc(F)c12.
What is the InChIKey of N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide?
The InChIKey is IUOKPJUGYVMYMX-AYMQEEERSA-N. The full InChI is InChI=1S/C17H18FN5O5/c1-8(25)22-15-11-9(18)4-10(23(11)21-7-20-15)12-13-14(28-16(2,3)26-13)17(5-19,6-24)27-12/h4,7,12-14,24H,6H2,1-3H3,(H,20,21,22,25)/t12-,13-,14-,17+/m0/s1.
What are the key properties of N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide?
N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide has a molecular weight of 391.36 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide is sourced from PubChem (CID 130206911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).