(3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)

C25H26F9N3O8 — CID 127023784

IUPAC(3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2C[C@@H]3COC[C@]3(COc3cccnc3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.3C2HF3O2/c1-15-4-2-5-17(21-15)10-22-9-16-11-23-13-19(16,12-22)14-24-18-6-3-7-20-8-18;3*3-2(4,5)1(6)7/h2-8,16H,9-14H2,1H3;3*(H,6,7)/t16-,19+;;;/m1.../s1
InChIKeyKWOAKTJTLHFBOK-ZRRICIFFSA-N
MW667.48 g/mol
LogP4.21
Rot. Bonds5

About (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023784) has the molecular formula C25H26F9N3O8 and a molecular weight of 667.48 g/mol. Its IUPAC name is (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
PubChem CID127023784
Molecular FormulaC25H26F9N3O8
Molecular Weight667.48 g/mol
Exact Mass667.16
IUPAC Name(3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2C[C@@H]3COC[C@]3(COc3cccnc3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.3C2HF3O2/c1-15-4-2-5-17(21-15)10-22-9-16-11-23-13-19(16,12-22)14-24-18-6-3-7-20-8-18;3*3-2(4,5)1(6)7/h2-8,16H,9-14H2,1H3;3*(H,6,7)/t16-,19+;;;/m1.../s1
InChIKeyKWOAKTJTLHFBOK-ZRRICIFFSA-N
XLogP4.21
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.48
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 127023784) is (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2C[C@@H]3COC[C@]3(COc3cccnc3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KWOAKTJTLHFBOK-ZRRICIFFSA-N. The full InChI is InChI=1S/C19H23N3O2.3C2HF3O2/c1-15-4-2-5-17(21-15)10-22-9-16-11-23-13-19(16,12-22)14-24-18-6-3-7-20-8-18;3*3-2(4,5)1(6)7/h2-8,16H,9-14H2,1H3;3*(H,6,7)/t16-,19+;;;/m1.../s1.
What are the key properties of (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?
(3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).