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

C19H28FN5O3S — CID 175928251

IUPACN-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESCN1C2=CCC[C@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C19H28FN5O3S/c1-24-16-5-3-4-15(16)18(23-29(2,26)27)17(24)12-28-14-6-8-25(9-7-14)19-21-10-13(20)11-22-19/h5,10-11,14-15,17-18,23H,3-4,6-9,12H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyMCGPJESTHNMWDG-NJAFHUGGSA-N
MW425.53 g/mol
LogP1.13
Rot. Bonds6

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

N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide (PubChem CID 175928251) has the molecular formula C19H28FN5O3S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
PubChem CID175928251
Molecular FormulaC19H28FN5O3S
Molecular Weight425.53 g/mol
Exact Mass425.19
IUPAC NameN-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESCN1C2=CCC[C@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C19H28FN5O3S/c1-24-16-5-3-4-15(16)18(23-29(2,26)27)17(24)12-28-14-6-8-25(9-7-14)19-21-10-13(20)11-22-19/h5,10-11,14-15,17-18,23H,3-4,6-9,12H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyMCGPJESTHNMWDG-NJAFHUGGSA-N
XLogP1.13
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide (CID 175928251) is N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide is CN1C2=CCC[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)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is MCGPJESTHNMWDG-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H28FN5O3S/c1-24-16-5-3-4-15(16)18(23-29(2,26)27)17(24)12-28-14-6-8-25(9-7-14)19-21-10-13(20)11-22-19/h5,10-11,14-15,17-18,23H,3-4,6-9,12H2,1-2H3/t15-,17+,18+/m1/s1.
What are the key properties of N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 425.53 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,3aS)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1-methyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 175928251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).