(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C15H17FN4O2S — CID 124811538

IUPAC(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCc1nc(CO[C@@H]2CN(c3ncc(F)cn3)[C@H]3COC[C@@H]23)cs1
InChIInChI=1S/C15H17FN4O2S/c1-9-19-11(8-23-9)5-22-14-4-20(13-7-21-6-12(13)14)15-17-2-10(16)3-18-15/h2-3,8,12-14H,4-7H2,1H3/t12-,13+,14-/m1/s1
InChIKeySWQZGBZCTZWDDZ-HZSPNIEDSA-N
MW336.39 g/mol
LogP1.80
Rot. Bonds4

About (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 124811538) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID124811538
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCc1nc(CO[C@@H]2CN(c3ncc(F)cn3)[C@H]3COC[C@@H]23)cs1
InChIInChI=1S/C15H17FN4O2S/c1-9-19-11(8-23-9)5-22-14-4-20(13-7-21-6-12(13)14)15-17-2-10(16)3-18-15/h2-3,8,12-14H,4-7H2,1H3/t12-,13+,14-/m1/s1
InChIKeySWQZGBZCTZWDDZ-HZSPNIEDSA-N
XLogP1.80
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 124811538) is (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is Cc1nc(CO[C@@H]2CN(c3ncc(F)cn3)[C@H]3COC[C@@H]23)cs1.
What is the InChIKey of (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is SWQZGBZCTZWDDZ-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-9-19-11(8-23-9)5-22-14-4-20(13-7-21-6-12(13)14)15-17-2-10(16)3-18-15/h2-3,8,12-14H,4-7H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 336.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 124811538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).