(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H21FN4O2 — CID 97460667

IUPAC(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2CC[C@@H]3O[C@H](COCc4ccccn4)CC[C@@H]32)nc1
InChIInChI=1S/C18H21FN4O2/c19-13-9-21-18(22-10-13)23-8-6-17-16(23)5-4-15(25-17)12-24-11-14-3-1-2-7-20-14/h1-3,7,9-10,15-17H,4-6,8,11-12H2/t15-,16-,17-/m0/s1
InChIKeyXLACFDZKZYRCIS-ULQDDVLXSA-N
MW344.39 g/mol
LogP2.35
Rot. Bonds5

About (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97460667) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97460667
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2CC[C@@H]3O[C@H](COCc4ccccn4)CC[C@@H]32)nc1
InChIInChI=1S/C18H21FN4O2/c19-13-9-21-18(22-10-13)23-8-6-17-16(23)5-4-15(25-17)12-24-11-14-3-1-2-7-20-14/h1-3,7,9-10,15-17H,4-6,8,11-12H2/t15-,16-,17-/m0/s1
InChIKeyXLACFDZKZYRCIS-ULQDDVLXSA-N
XLogP2.35
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97460667) is (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1cnc(N2CC[C@@H]3O[C@H](COCc4ccccn4)CC[C@@H]32)nc1.
What is the InChIKey of (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is XLACFDZKZYRCIS-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-13-9-21-18(22-10-13)23-8-6-17-16(23)5-4-15(25-17)12-24-11-14-3-1-2-7-20-14/h1-3,7,9-10,15-17H,4-6,8,11-12H2/t15-,16-,17-/m0/s1.
What are the key properties of (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 344.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97460667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).