(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C19H26F3N3O5 — CID 155863252

IUPAC(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(C2CCOCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3.C2HF3O2/c1-13-2-5-18-16(19-13)23-12-17-10-20(8-14(17)9-22-11-17)15-3-6-21-7-4-15;3-2(4,5)1(6)7/h2,5,14-15H,3-4,6-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyBPUGSMUAKHSZLM-CVLQQERVSA-N
MW433.43 g/mol
LogP1.92
Rot. Bonds4

About (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155863252) has the molecular formula C19H26F3N3O5 and a molecular weight of 433.43 g/mol. Its IUPAC name is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155863252
Molecular FormulaC19H26F3N3O5
Molecular Weight433.43 g/mol
Exact Mass433.18
IUPAC Name(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(C2CCOCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3.C2HF3O2/c1-13-2-5-18-16(19-13)23-12-17-10-20(8-14(17)9-22-11-17)15-3-6-21-7-4-15;3-2(4,5)1(6)7/h2,5,14-15H,3-4,6-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyBPUGSMUAKHSZLM-CVLQQERVSA-N
XLogP1.92
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021875
(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022925
(3aR*,6aR*)-2-allyl-5-[4-(trifluoromethyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72912842
(3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133117463
[2-(tetrahydro-2H-pyran-4-ylcarbonyl)-5-[4-(trifluoromethyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol
CID 138380687
1-[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824430
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155825472
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830020
(3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840708
(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155840953
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155842697
(3aS,7aR)-5-(cyclopropylmethyl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155861554

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155863252) is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1ccnc(OC[C@]23COC[C@H]2CN(C2CCOCC2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is BPUGSMUAKHSZLM-CVLQQERVSA-N. The full InChI is InChI=1S/C17H25N3O3.C2HF3O2/c1-13-2-5-18-16(19-13)23-12-17-10-20(8-14(17)9-22-11-17)15-3-6-21-7-4-15;3-2(4,5)1(6)7/h2,5,14-15H,3-4,6-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).