methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C37H49F2N5O3 — CID 163436965

IUPACmethyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CCC[C@@H]1[C@](CNC(C)=O)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1
InChIInChI=1S/C37H49F2N5O3/c1-25(45)41-24-37(30-8-6-9-31(38)18-30,33-10-5-7-27(33)17-35(46)47-4)29-13-15-43(16-14-29)20-26-21-44(22-26)34-12-11-28(19-40)32(36(34)39)23-42(2)3/h6,8-9,11-12,18,26-27,29,33H,5,7,10,13-17,20-24H2,1-4H3,(H,41,45)/t27-,33+,37+/m1/s1
InChIKeyAVHYQECKETYCBY-FQGQBNSFSA-N
MW649.83 g/mol
LogP5.10
Rot. Bonds12

About methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 163436965) has the molecular formula C37H49F2N5O3 and a molecular weight of 649.83 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
PubChem CID163436965
Molecular FormulaC37H49F2N5O3
Molecular Weight649.83 g/mol
Exact Mass649.38
IUPAC Namemethyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CCC[C@@H]1[C@](CNC(C)=O)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1
InChIInChI=1S/C37H49F2N5O3/c1-25(45)41-24-37(30-8-6-9-31(38)18-30,33-10-5-7-27(33)17-35(46)47-4)29-13-15-43(16-14-29)20-26-21-44(22-26)34-12-11-28(19-40)32(36(34)39)23-42(2)3/h6,8-9,11-12,18,26-27,29,33H,5,7,10,13-17,20-24H2,1-4H3,(H,41,45)/t27-,33+,37+/m1/s1
InChIKeyAVHYQECKETYCBY-FQGQBNSFSA-N
XLogP5.10
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate
CID 163883052
methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 163853157
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511555
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 163603973
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 163534367
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
CID 166842876
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(triazol-1-yl)ethyl]cyclopentyl]carbamate
CID 166842924
methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(3-methylazetidin-1-yl)propyl]cyclopentyl]carbamate;molecular hydrogen
CID 156886929
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate
CID 163983017
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842845
methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate
CID 156886859
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
CID 166842923

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 163436965) is methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is COC(=O)C[C@H]1CCC[C@@H]1[C@](CNC(C)=O)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1.
What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?
The InChIKey is AVHYQECKETYCBY-FQGQBNSFSA-N. The full InChI is InChI=1S/C37H49F2N5O3/c1-25(45)41-24-37(30-8-6-9-31(38)18-30,33-10-5-7-27(33)17-35(46)47-4)29-13-15-43(16-14-29)20-26-21-44(22-26)34-12-11-28(19-40)32(36(34)39)23-42(2)3/h6,8-9,11-12,18,26-27,29,33H,5,7,10,13-17,20-24H2,1-4H3,(H,41,45)/t27-,33+,37+/m1/s1.
What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?
methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 649.83 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 163436965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).