(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

C14H21FN4O — CID 97423170

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
SMILESCCN1C[C@H]2[C@@H](C1)N(c1ncc(F)cn1)CC[C@H]2OC
InChIInChI=1S/C14H21FN4O/c1-3-18-8-11-12(9-18)19(5-4-13(11)20-2)14-16-6-10(15)7-17-14/h6-7,11-13H,3-5,8-9H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyLLIVGSHZUIVNRY-YNEHKIRRSA-N
MW280.35 g/mol
LogP1.16
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

(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 (PubChem CID 97423170) has the molecular formula C14H21FN4O and a molecular weight of 280.35 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.

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
PubChem CID97423170
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
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
SMILESCCN1C[C@H]2[C@@H](C1)N(c1ncc(F)cn1)CC[C@H]2OC
InChIInChI=1S/C14H21FN4O/c1-3-18-8-11-12(9-18)19(5-4-13(11)20-2)14-16-6-10(15)7-17-14/h6-7,11-13H,3-5,8-9H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyLLIVGSHZUIVNRY-YNEHKIRRSA-N
XLogP1.16
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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?
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 (CID 97423170) 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.
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?
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 is CCN1C[C@H]2[C@@H](C1)N(c1ncc(F)cn1)CC[C@H]2OC.
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?
The InChIKey is LLIVGSHZUIVNRY-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H21FN4O/c1-3-18-8-11-12(9-18)19(5-4-13(11)20-2)14-16-6-10(15)7-17-14/h6-7,11-13H,3-5,8-9H2,1-2H3/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?
(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 has a molecular weight of 280.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97423170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).