(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C41H42Cl2FN3O6 — CID 157458355

IUPAC(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)cc3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)C1
InChIInChI=1S/C41H42Cl2FN3O6/c1-51-37-18-25(17-35(44)33(37)20-45-19-23-9-10-27(48)15-23)28-5-3-8-32(38(28)43)29-6-4-7-31-30(29)11-12-36(31)53-40-34(42)16-26(39(46-40)52-2)22-47-14-13-24(21-47)41(49)50/h3-8,16-18,23-24,36,45H,9-15,19-22H2,1-2H3,(H,49,50)/t23-,24-,36+/m1/s1
InChIKeyBTPZSXPIRAEMAB-LZALDBEUSA-N
MW762.71 g/mol
LogP8.31
Rot. Bonds13

About (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 157458355) has the molecular formula C41H42Cl2FN3O6 and a molecular weight of 762.71 g/mol. Its IUPAC name is (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID157458355
Molecular FormulaC41H42Cl2FN3O6
Molecular Weight762.71 g/mol
Exact Mass761.24
IUPAC Name(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)cc3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)C1
InChIInChI=1S/C41H42Cl2FN3O6/c1-51-37-18-25(17-35(44)33(37)20-45-19-23-9-10-27(48)15-23)28-5-3-8-32(38(28)43)29-6-4-7-31-30(29)11-12-36(31)53-40-34(42)16-26(39(46-40)52-2)22-47-14-13-24(21-47)41(49)50/h3-8,16-18,23-24,36,45H,9-15,19-22H2,1-2H3,(H,49,50)/t23-,24-,36+/m1/s1
InChIKeyBTPZSXPIRAEMAB-LZALDBEUSA-N
XLogP8.31
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.71
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 160534286
(3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 162355061
N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide
CID 158341517
(3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 140933759
(5S)-5-[[[4-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one
CID 142459756
1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 146297260
(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide
CID 146297518
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 146297435
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 158165645
4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid
CID 147620285
(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146297304
(2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid
CID 170135777

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 157458355) is (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)cc3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)C1.
What is the InChIKey of (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BTPZSXPIRAEMAB-LZALDBEUSA-N. The full InChI is InChI=1S/C41H42Cl2FN3O6/c1-51-37-18-25(17-35(44)33(37)20-45-19-23-9-10-27(48)15-23)28-5-3-8-32(38(28)43)29-6-4-7-31-30(29)11-12-36(31)53-40-34(42)16-26(39(46-40)52-2)22-47-14-13-24(21-47)41(49)50/h3-8,16-18,23-24,36,45H,9-15,19-22H2,1-2H3,(H,49,50)/t23-,24-,36+/m1/s1.
What are the key properties of (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 762.71 g/mol, XLogP of 8.31, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 157458355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).