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(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O6 — CID 155839609

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2C[C@H]3[C@@H](CCOc4ccccn4)CO[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-2-23-11-15(9-21-23)10-22-12-17-16(14-25-18(17)13-22)6-8-24-19-5-3-4-7-20-19;2*3-2(4,5)1(6)7/h3-5,7,9,11,16-18H,2,6,8,10,12-14H2,1H3;2*(H,6,7)/t16-,17-,18-;;/m0../s1
InChIKeyVYAKJIQSGQXUGY-ZUIPZQNBSA-N
MW570.49 g/mol
LogP3.48
Rot. Bonds7

About (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839609) has the molecular formula C23H28F6N4O6 and a molecular weight of 570.49 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839609
Molecular FormulaC23H28F6N4O6
Molecular Weight570.49 g/mol
Exact Mass570.19
IUPAC Name(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2C[C@H]3[C@@H](CCOc4ccccn4)CO[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-2-23-11-15(9-21-23)10-22-12-17-16(14-25-18(17)13-22)6-8-24-19-5-3-4-7-20-19;2*3-2(4,5)1(6)7/h3-5,7,9,11,16-18H,2,6,8,10,12-14H2,1H3;2*(H,6,7)/t16-,17-,18-;;/m0../s1
InChIKeyVYAKJIQSGQXUGY-ZUIPZQNBSA-N
XLogP3.48
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155839609) is (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2C[C@H]3[C@@H](CCOc4ccccn4)CO[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VYAKJIQSGQXUGY-ZUIPZQNBSA-N. The full InChI is InChI=1S/C19H26N4O2.2C2HF3O2/c1-2-23-11-15(9-21-23)10-22-12-17-16(14-25-18(17)13-22)6-8-24-19-5-3-4-7-20-19;2*3-2(4,5)1(6)7/h3-5,7,9,11,16-18H,2,6,8,10,12-14H2,1H3;2*(H,6,7)/t16-,17-,18-;;/m0../s1.
What are the key properties of (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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