N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide

C12H17FN4O3S — CID 97475019

IUPACN-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)16-6-12-7-17(4-9(12)5-20-8-12)11-14-2-10(13)3-15-11/h2-3,9,16H,4-8H2,1H3/t9-,12+/m1/s1
InChIKeyVQTAAWCJJUXEEY-SKDRFNHKSA-N
MW316.36 g/mol
LogP-0.38
Rot. Bonds4

About N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide

N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (PubChem CID 97475019) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
PubChem CID97475019
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC NameN-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)16-6-12-7-17(4-9(12)5-20-8-12)11-14-2-10(13)3-15-11/h2-3,9,16H,4-8H2,1H3/t9-,12+/m1/s1
InChIKeyVQTAAWCJJUXEEY-SKDRFNHKSA-N
XLogP-0.38
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide
CID 97420609
N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 127021380
(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377891
(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377892
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377893
1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420473
N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide
CID 97420601
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97423201
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyrrolidine-1-carboxamide
CID 97483950
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide
CID 124232838
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide
CID 124240467
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124242402

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (CID 97475019) is N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.
What is the InChIKey of N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The InChIKey is VQTAAWCJJUXEEY-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-21(18,19)16-6-12-7-17(4-9(12)5-20-8-12)11-14-2-10(13)3-15-11/h2-3,9,16H,4-8H2,1H3/t9-,12+/m1/s1.
What are the key properties of N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide has a molecular weight of 316.36 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97475019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).