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

C19H30FN5O3S — CID 163769856

IUPACN-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESC[C@@H]1C[C@@H]2[C@H](NS(C)(=O)=O)[C@H](COC3CCN(c4ncc(F)cn4)CC3)N[C@@H]2C1
InChIInChI=1S/C19H30FN5O3S/c1-12-7-15-16(8-12)23-17(18(15)24-29(2,26)27)11-28-14-3-5-25(6-4-14)19-21-9-13(20)10-22-19/h9-10,12,14-18,23-24H,3-8,11H2,1-2H3/t12-,15+,16-,17+,18+/m1/s1
InChIKeyMFMITMBCCVIOCZ-IDTSGUGQSA-N
MW427.55 g/mol
LogP0.91
Rot. Bonds6

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

N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide (PubChem CID 163769856) has the molecular formula C19H30FN5O3S and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
PubChem CID163769856
Molecular FormulaC19H30FN5O3S
Molecular Weight427.55 g/mol
Exact Mass427.21
IUPAC NameN-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESC[C@@H]1C[C@@H]2[C@H](NS(C)(=O)=O)[C@H](COC3CCN(c4ncc(F)cn4)CC3)N[C@@H]2C1
InChIInChI=1S/C19H30FN5O3S/c1-12-7-15-16(8-12)23-17(18(15)24-29(2,26)27)11-28-14-3-5-25(6-4-14)19-21-9-13(20)10-22-19/h9-10,12,14-18,23-24H,3-8,11H2,1-2H3/t12-,15+,16-,17+,18+/m1/s1
InChIKeyMFMITMBCCVIOCZ-IDTSGUGQSA-N
XLogP0.91
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735025
methyl (2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735037
propan-2-yl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163743147
methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 169024447
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
(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760466
(2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760533
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
N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide
CID 170385642
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
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97474854
N-[[(5R,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475062

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide (CID 163769856) is N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide is C[C@@H]1C[C@@H]2[C@H](NS(C)(=O)=O)[C@H](COC3CCN(c4ncc(F)cn4)CC3)N[C@@H]2C1.
What is the InChIKey of N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is MFMITMBCCVIOCZ-IDTSGUGQSA-N. The full InChI is InChI=1S/C19H30FN5O3S/c1-12-7-15-16(8-12)23-17(18(15)24-29(2,26)27)11-28-14-3-5-25(6-4-14)19-21-9-13(20)10-22-19/h9-10,12,14-18,23-24H,3-8,11H2,1-2H3/t12-,15+,16-,17+,18+/m1/s1.
What are the key properties of N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide?
N-[(2R,3S,3aS,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 427.55 g/mol, XLogP of 0.91, 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,5R,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 163769856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).