[(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate

C20H22N6O6 — CID 171589398

IUPAC[(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate
SMILES[2H]c1cc([C@]2(C#N)O[C@H](COC(=O)C3CCN(C)CC3)[C@H]3OC(=O)O[C@H]32)n2ncnc(N)c12
InChIInChI=1S/C20H22N6O6/c1-25-6-4-11(5-7-25)18(27)29-8-13-15-16(31-19(28)30-15)20(9-21,32-13)14-3-2-12-17(22)23-10-24-26(12)14/h2-3,10-11,13,15-16H,4-8H2,1H3,(H2,22,23,24)/t13-,15-,16-,20+/m1/s1/i2D
InChIKeyPLRRKORAOWQZPX-ZXKHMGKOSA-N
MW443.44 g/mol
LogP0.22
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate

[(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate (PubChem CID 171589398) has the molecular formula C20H22N6O6 and a molecular weight of 443.44 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate
PubChem CID171589398
Molecular FormulaC20H22N6O6
Molecular Weight443.44 g/mol
Exact Mass443.17
IUPAC Name[(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate
SMILES[2H]c1cc([C@]2(C#N)O[C@H](COC(=O)C3CCN(C)CC3)[C@H]3OC(=O)O[C@H]32)n2ncnc(N)c12
InChIInChI=1S/C20H22N6O6/c1-25-6-4-11(5-7-25)18(27)29-8-13-15-16(31-19(28)30-15)20(9-21,32-13)14-3-2-12-17(22)23-10-24-26(12)14/h2-3,10-11,13,15-16H,4-8H2,1H3,(H2,22,23,24)/t13-,15-,16-,20+/m1/s1/i2D
InChIKeyPLRRKORAOWQZPX-ZXKHMGKOSA-N
XLogP0.22
TPSA154.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-ethylbutanoate
CID 171589333
[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl cyclobutanecarboxylate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate;cyclobutanecarboxylic acid
CID 163507463
[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2R)-2-cyclohexylpropanoate
CID 166531076
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate
CID 167155669
[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl hexanoate
CID 162741410
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate
CID 169042946
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate
CID 168915070
(2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 169313018
[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl 2,2-dimethylpropanoate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;2,2-dimethylpropanoyl 2,2-dimethylpropanoate
CID 165108184
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2,3,3-trimethylbutanoate
CID 170054971
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate
CID 170197109
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-cyclohexylpropanoate
CID 166531180

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate (CID 171589398) is [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate is [2H]c1cc([C@]2(C#N)O[C@H](COC(=O)C3CCN(C)CC3)[C@H]3OC(=O)O[C@H]32)n2ncnc(N)c12.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate?
The InChIKey is PLRRKORAOWQZPX-ZXKHMGKOSA-N. The full InChI is InChI=1S/C20H22N6O6/c1-25-6-4-11(5-7-25)18(27)29-8-13-15-16(31-19(28)30-15)20(9-21,32-13)14-3-2-12-17(22)23-10-24-26(12)14/h2-3,10-11,13,15-16H,4-8H2,1H3,(H2,22,23,24)/t13-,15-,16-,20+/m1/s1/i2D.
What are the key properties of [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate?
[(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate has a molecular weight of 443.44 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 171589398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).