(3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile

C19H25N5O4 — CID 176546549

IUPAC(3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
SMILES[H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@H]4OC(CCCCCC)O[C@H]43)cc([2H])c12
InChIInChI=1S/C19H25N5O4/c1-2-3-4-5-6-15-26-16-13(9-25)28-19(10-20,17(16)27-15)14-8-7-12-18(21)22-11-23-24(12)14/h7-8,11,13,15-17,25H,2-6,9H2,1H3,(H2,21,22,23)/t13-,15?,16-,17-,19+/m1/s1/i7D
InChIKeyGWQLCLRUEQHFMZ-IDKGNDAGSA-N
MW388.45 g/mol
LogP1.33
Rot. Bonds7

About (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile

(3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile (PubChem CID 176546549) has the molecular formula C19H25N5O4 and a molecular weight of 388.45 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
PubChem CID176546549
Molecular FormulaC19H25N5O4
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name(3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
SMILES[H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@H]4OC(CCCCCC)O[C@H]43)cc([2H])c12
InChIInChI=1S/C19H25N5O4/c1-2-3-4-5-6-15-26-16-13(9-25)28-19(10-20,17(16)27-15)14-8-7-12-18(21)22-11-23-24(12)14/h7-8,11,13,15-17,25H,2-6,9H2,1H3,(H2,21,22,23)/t13-,15?,16-,17-,19+/m1/s1/i7D
InChIKeyGWQLCLRUEQHFMZ-IDKGNDAGSA-N
XLogP1.33
TPSA128.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?
The IUPAC name of (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile (CID 176546549) is (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile.
What is the SMILES notation for (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?
The canonical SMILES for (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile is [H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@H]4OC(CCCCCC)O[C@H]43)cc([2H])c12.
What is the InChIKey of (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?
The InChIKey is GWQLCLRUEQHFMZ-IDKGNDAGSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-2-3-4-5-6-15-26-16-13(9-25)28-19(10-20,17(16)27-15)14-8-7-12-18(21)22-11-23-24(12)14/h7-8,11,13,15-17,25H,2-6,9H2,1H3,(H2,21,22,23)/t13-,15?,16-,17-,19+/m1/s1/i7D.
What are the key properties of (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?
(3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile has a molecular weight of 388.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile is sourced from PubChem (CID 176546549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).