(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O7 — CID 155851707

IUPAC(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@H]2[C@@H](C1)N(c1cc(OC)ncn1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.2C2HF3O2/c1-21-7-6-19-9-12-13(10-19)20(5-4-14(12)22-2)15-8-16(23-3)18-11-17-15;2*3-2(4,5)1(6)7/h8,11-14H,4-7,9-10H2,1-3H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyFYCLKFQWOOSBDO-BCIMQBNMSA-N
MW550.45 g/mol
LogP1.92
Rot. Bonds6

About (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851707) has the molecular formula C20H28F6N4O7 and a molecular weight of 550.45 g/mol. Its IUPAC name is (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851707
Molecular FormulaC20H28F6N4O7
Molecular Weight550.45 g/mol
Exact Mass550.19
IUPAC Name(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@H]2[C@@H](C1)N(c1cc(OC)ncn1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.2C2HF3O2/c1-21-7-6-19-9-12-13(10-19)20(5-4-14(12)22-2)15-8-16(23-3)18-11-17-15;2*3-2(4,5)1(6)7/h8,11-14H,4-7,9-10H2,1-3H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyFYCLKFQWOOSBDO-BCIMQBNMSA-N
XLogP1.92
TPSA134.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[7-(6-Methoxypyrimidin-4-yl)-7-azaspiro[3.5]nonan-2-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118742200
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744835
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745534
(3aR,7aR)-5-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 127022024
N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
CID 127022459
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022478
1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127022815
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 127022987
N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 127022993
(4aS,7R,7aR)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155824632
N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826253
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155851707) is (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@H]2[C@@H](C1)N(c1cc(OC)ncn1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FYCLKFQWOOSBDO-BCIMQBNMSA-N. The full InChI is InChI=1S/C16H26N4O3.2C2HF3O2/c1-21-7-6-19-9-12-13(10-19)20(5-4-14(12)22-2)15-8-16(23-3)18-11-17-15;2*3-2(4,5)1(6)7/h8,11-14H,4-7,9-10H2,1-3H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1.
What are the key properties of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).