N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide

C18H28FN5O3S — CID 169024462

IUPACN-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N[C@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H28FN5O3S/c1-28(25,26)23-17-14-3-2-4-15(14)22-16(17)11-27-13-5-7-24(8-6-13)18-20-9-12(19)10-21-18/h9-10,13-17,22-23H,2-8,11H2,1H3/t14-,15+,16-,17-/m0/s1
InChIKeyRGNJDMUUWRJMMO-YVSFHVDLSA-N
MW413.52 g/mol
LogP0.66
Rot. Bonds6

About N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide

N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide (PubChem CID 169024462) has the molecular formula C18H28FN5O3S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
PubChem CID169024462
Molecular FormulaC18H28FN5O3S
Molecular Weight413.52 g/mol
Exact Mass413.19
IUPAC NameN-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N[C@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H28FN5O3S/c1-28(25,26)23-17-14-3-2-4-15(14)22-16(17)11-27-13-5-7-24(8-6-13)18-20-9-12(19)10-21-18/h9-10,13-17,22-23H,2-8,11H2,1H3/t14-,15+,16-,17-/m0/s1
InChIKeyRGNJDMUUWRJMMO-YVSFHVDLSA-N
XLogP0.66
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide (CID 169024462) is N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N[C@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is RGNJDMUUWRJMMO-YVSFHVDLSA-N. The full InChI is InChI=1S/C18H28FN5O3S/c1-28(25,26)23-17-14-3-2-4-15(14)22-16(17)11-27-13-5-7-24(8-6-13)18-20-9-12(19)10-21-18/h9-10,13-17,22-23H,2-8,11H2,1H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide?
N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 413.52 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 169024462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).