(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C22H26F2N2O3 — CID 92559154

IUPAC(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1cc(CN2C[C@@H]3CC[C@@](O)(c4ccc(C)cn4)[C@@H]3C2)ccc1OC(F)F
InChIInChI=1S/C22H26F2N2O3/c1-14-3-6-20(25-10-14)22(27)8-7-16-12-26(13-17(16)22)11-15-4-5-18(29-21(23)24)19(9-15)28-2/h3-6,9-10,16-17,21,27H,7-8,11-13H2,1-2H3/t16-,17+,22-/m0/s1
InChIKeyJDCWYSFUDBFZEQ-JKSBSHDWSA-N
MW404.46 g/mol
LogP3.73
Rot. Bonds6

About (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 92559154) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID92559154
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1cc(CN2C[C@@H]3CC[C@@](O)(c4ccc(C)cn4)[C@@H]3C2)ccc1OC(F)F
InChIInChI=1S/C22H26F2N2O3/c1-14-3-6-20(25-10-14)22(27)8-7-16-12-26(13-17(16)22)11-15-4-5-18(29-21(23)24)19(9-15)28-2/h3-6,9-10,16-17,21,27H,7-8,11-13H2,1-2H3/t16-,17+,22-/m0/s1
InChIKeyJDCWYSFUDBFZEQ-JKSBSHDWSA-N
XLogP3.73
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol with MolForge

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Related Compounds

(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
(3aS,4S,6aR)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559152
(3aS,4S,6aR)-2-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852224
(3aR,4R,6aS)-4-(5-methyl-2-pyridinyl)-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559202
(3aR,4R,6aS)-2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559212
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670106
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852248
(3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852217
(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660864
4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961088
(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 124798596
4-(4-fluorophenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961090

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 92559154) is (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is COc1cc(CN2C[C@@H]3CC[C@@](O)(c4ccc(C)cn4)[C@@H]3C2)ccc1OC(F)F.
What is the InChIKey of (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is JDCWYSFUDBFZEQ-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-14-3-6-20(25-10-14)22(27)8-7-16-12-26(13-17(16)22)11-15-4-5-18(29-21(23)24)19(9-15)28-2/h3-6,9-10,16-17,21,27H,7-8,11-13H2,1-2H3/t16-,17+,22-/m0/s1.
What are the key properties of (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 404.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 92559154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).