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

C18H23F7N4O5 — CID 127021817

IUPAC(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1C[C@H]2[C@@H](C1)N(c1ncc(F)cn1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O.2C2HF3O2/c1-3-18-8-11-12(9-18)19(5-4-13(11)20-2)14-16-6-10(15)7-17-14;2*3-2(4,5)1(6)7/h6-7,11-13H,3-5,8-9H2,1-2H3;2*(H,6,7)/t11-,12+,13+;;/m0../s1
InChIKeyJDNGMHLOZBBHDV-QDDWCWDGSA-N
MW508.39 g/mol
LogP2.43
Rot. Bonds3

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

(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021817) has the molecular formula C18H23F7N4O5 and a molecular weight of 508.39 g/mol. Its IUPAC name is (4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-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)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021817
Molecular FormulaC18H23F7N4O5
Molecular Weight508.39 g/mol
Exact Mass508.16
IUPAC Name(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1C[C@H]2[C@@H](C1)N(c1ncc(F)cn1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O.2C2HF3O2/c1-3-18-8-11-12(9-18)19(5-4-13(11)20-2)14-16-6-10(15)7-17-14;2*3-2(4,5)1(6)7/h6-7,11-13H,3-5,8-9H2,1-2H3;2*(H,6,7)/t11-,12+,13+;;/m0../s1
InChIKeyJDNGMHLOZBBHDV-QDDWCWDGSA-N
XLogP2.43
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-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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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-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)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127021817) is (4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-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)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-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)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is CCN1C[C@H]2[C@@H](C1)N(c1ncc(F)cn1)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)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JDNGMHLOZBBHDV-QDDWCWDGSA-N. The full InChI is InChI=1S/C14H21FN4O.2C2HF3O2/c1-3-18-8-11-12(9-18)19(5-4-13(11)20-2)14-16-6-10(15)7-17-14;2*3-2(4,5)1(6)7/h6-7,11-13H,3-5,8-9H2,1-2H3;2*(H,6,7)/t11-,12+,13+;;/m0../s1.
What are the key properties of (4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).