N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide

C20H32FN5O5S — CID 170111248

IUPACN-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESCOC(O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H32FN5O5S/c1-30-20(27)26-16-5-3-4-15(16)18(24-32(2,28)29)17(26)12-31-14-6-8-25(9-7-14)19-22-10-13(21)11-23-19/h10-11,14-18,20,24,27H,3-9,12H2,1-2H3/t15-,16+,17-,18-,20?/m0/s1
InChIKeyUTGHVYRFEWOTLN-OAQHUEAYSA-N
MW473.57 g/mol
LogP0.29
Rot. Bonds8

About N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide

N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide (PubChem CID 170111248) has the molecular formula C20H32FN5O5S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
PubChem CID170111248
Molecular FormulaC20H32FN5O5S
Molecular Weight473.57 g/mol
Exact Mass473.21
IUPAC NameN-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESCOC(O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H32FN5O5S/c1-30-20(27)26-16-5-3-4-15(16)18(24-32(2,28)29)17(26)12-31-14-6-8-25(9-7-14)19-22-10-13(21)11-23-19/h10-11,14-18,20,24,27H,3-9,12H2,1-2H3/t15-,16+,17-,18-,20?/m0/s1
InChIKeyUTGHVYRFEWOTLN-OAQHUEAYSA-N
XLogP0.29
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[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-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide (CID 170111248) is N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[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-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[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-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide is COC(O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[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-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is UTGHVYRFEWOTLN-OAQHUEAYSA-N. The full InChI is InChI=1S/C20H32FN5O5S/c1-30-20(27)26-16-5-3-4-15(16)18(24-32(2,28)29)17(26)12-31-14-6-8-25(9-7-14)19-22-10-13(21)11-23-19/h10-11,14-18,20,24,27H,3-9,12H2,1-2H3/t15-,16+,17-,18-,20?/m0/s1.
What are the key properties of N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 473.57 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-[hydroxy(methoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 170111248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).