(4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C17H21FN4O2 — CID 97423278

IUPAC(4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCO[C@H]1CCN(c2ncc(F)cn2)[C@@H]2CN(Cc3ccco3)C[C@H]12
InChIInChI=1S/C17H21FN4O2/c1-23-16-4-5-22(17-19-7-12(18)8-20-17)15-11-21(10-14(15)16)9-13-3-2-6-24-13/h2-3,6-8,14-16H,4-5,9-11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyMJFBJVBAFBKINA-XHSDSOJGSA-N
MW332.38 g/mol
LogP1.93
Rot. Bonds4

About (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97423278) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97423278
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCO[C@H]1CCN(c2ncc(F)cn2)[C@@H]2CN(Cc3ccco3)C[C@H]12
InChIInChI=1S/C17H21FN4O2/c1-23-16-4-5-22(17-19-7-12(18)8-20-17)15-11-21(10-14(15)16)9-13-3-2-6-24-13/h2-3,6-8,14-16H,4-5,9-11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyMJFBJVBAFBKINA-XHSDSOJGSA-N
XLogP1.93
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone
CID 124790164
(4R,4aR,7aR)-1-(furan-2-ylmethyl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124790645
[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone
CID 97423196
1-[(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-methylsulfonylethanone
CID 97421733
[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828594
(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 155833838
(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846872
4-(5-fluoropyrimidin-2-yl)-9-(furan-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372287
(4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788645
(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365129
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97423278) is (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CO[C@H]1CCN(c2ncc(F)cn2)[C@@H]2CN(Cc3ccco3)C[C@H]12.
What is the InChIKey of (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is MJFBJVBAFBKINA-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-23-16-4-5-22(17-19-7-12(18)8-20-17)15-11-21(10-14(15)16)9-13-3-2-6-24-13/h2-3,6-8,14-16H,4-5,9-11H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 332.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97423278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).