[(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H21F3N4O5 — CID 155853632

IUPAC[(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CC[C@@H]2O[C@@H](COc3cccnc3)CC[C@@H]21
InChIInChI=1S/C18H20N4O3.C2HF3O2/c23-18(15-11-20-7-8-21-15)22-9-5-17-16(22)4-3-14(25-17)12-24-13-2-1-6-19-10-13;3-2(4,5)1(6)7/h1-2,6-8,10-11,14,16-17H,3-5,9,12H2;(H,6,7)/t14-,16+,17+;/m1./s1
InChIKeyUBABKLZZJBTJAQ-YPYJQMNVSA-N
MW454.41 g/mol
LogP2.35
Rot. Bonds4

About [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155853632) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155853632
Molecular FormulaC20H21F3N4O5
Molecular Weight454.41 g/mol
Exact Mass454.15
IUPAC Name[(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CC[C@@H]2O[C@@H](COc3cccnc3)CC[C@@H]21
InChIInChI=1S/C18H20N4O3.C2HF3O2/c23-18(15-11-20-7-8-21-15)22-9-5-17-16(22)4-3-14(25-17)12-24-13-2-1-6-19-10-13;3-2(4,5)1(6)7/h1-2,6-8,10-11,14,16-17H,3-5,9,12H2;(H,6,7)/t14-,16+,17+;/m1./s1
InChIKeyUBABKLZZJBTJAQ-YPYJQMNVSA-N
XLogP2.35
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aS,5S,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 97460623
furan-2-yl-[(5R)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
CID 134689971
(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155859577
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171692944
(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461230
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023034
(3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686133
[5-methyl-7-(pyridin-3-yloxymethyl)-2,5-diazaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155866543
(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387058
[(4aR,7R,7aS)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124794943
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460613
[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 98777451

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155853632) is [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CC[C@@H]2O[C@@H](COc3cccnc3)CC[C@@H]21.
What is the InChIKey of [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UBABKLZZJBTJAQ-YPYJQMNVSA-N. The full InChI is InChI=1S/C18H20N4O3.C2HF3O2/c23-18(15-11-20-7-8-21-15)22-9-5-17-16(22)4-3-14(25-17)12-24-13-2-1-6-19-10-13;3-2(4,5)1(6)7/h1-2,6-8,10-11,14,16-17H,3-5,9,12H2;(H,6,7)/t14-,16+,17+;/m1./s1.
What are the key properties of [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).