(5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C37H44Cl2FN3O4 — CID 166686121

IUPAC(5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC(F)CC5)c4Cl)cccc32)c(Cl)cc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C37H44Cl2FN3O4/c1-2-45-34-21-35(31(38)20-24(34)22-41-23-26-10-13-36(44)42-26)47-32-12-11-28-27(6-3-7-29(28)32)30-8-4-9-33(37(30)39)46-19-5-16-43-17-14-25(40)15-18-43/h3-4,6-9,20-21,25-26,32,41H,2,5,10-19,22-23H2,1H3,(H,42,44)/t26-,32+/m1/s1
InChIKeyFTRMOBJTCZTALG-DICHSLLOSA-N
MW684.68 g/mol
LogP7.70
Rot. Bonds14

About (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166686121) has the molecular formula C37H44Cl2FN3O4 and a molecular weight of 684.68 g/mol. Its IUPAC name is (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID166686121
Molecular FormulaC37H44Cl2FN3O4
Molecular Weight684.68 g/mol
Exact Mass683.27
IUPAC Name(5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC(F)CC5)c4Cl)cccc32)c(Cl)cc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C37H44Cl2FN3O4/c1-2-45-34-21-35(31(38)20-24(34)22-41-23-26-10-13-36(44)42-26)47-32-12-11-28-27(6-3-7-29(28)32)30-8-4-9-33(37(30)39)46-19-5-16-43-17-14-25(40)15-18-43/h3-4,6-9,20-21,25-26,32,41H,2,5,10-19,22-23H2,1H3,(H,42,44)/t26-,32+/m1/s1
InChIKeyFTRMOBJTCZTALG-DICHSLLOSA-N
XLogP7.70
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 138616538
5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 138616608
5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 138616875
(2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-fluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166686192
5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 156596022
(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 137459135
5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
CID 138616851
methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate
CID 138616771
5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 159666678
5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 138616625
5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158795100
1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol
CID 138616686

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 166686121) is (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one is CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC(F)CC5)c4Cl)cccc32)c(Cl)cc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is FTRMOBJTCZTALG-DICHSLLOSA-N. The full InChI is InChI=1S/C37H44Cl2FN3O4/c1-2-45-34-21-35(31(38)20-24(34)22-41-23-26-10-13-36(44)42-26)47-32-12-11-28-27(6-3-7-29(28)32)30-8-4-9-33(37(30)39)46-19-5-16-43-17-14-25(40)15-18-43/h3-4,6-9,20-21,25-26,32,41H,2,5,10-19,22-23H2,1H3,(H,42,44)/t26-,32+/m1/s1.
What are the key properties of (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 684.68 g/mol, XLogP of 7.70, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166686121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).