5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C169H159Cl6F5N14O18 — CID 158714151

IUPAC5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESC[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(Cl)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H]2CCC[C@H]2O)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@H]2CCCC[C@H]2O)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@H]2CCC[C@@H]2O)c1.NCCCC[C@H](NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C35H35ClFN3O6.C35H33ClFN3O3.2C34H31ClFN3O3.C31H29Cl2FN2O3/c36-28-15-22(19-40-30(35(43)44)10-3-4-13-38)32(45-20-21-14-23(34(41)42)18-39-17-21)16-33(28)46-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37;36-29-15-24(20-40-31-10-3-4-11-32(31)41)34(42-21-23-14-22(17-38)18-39-19-23)16-35(29)43-33-13-12-26-25(7-5-8-28(26)33)27-6-1-2-9-30(27)37;2*35-28-14-23(19-39-30-9-4-10-31(30)40)33(41-20-22-13-21(16-37)17-38-18-22)15-34(28)42-32-12-11-25-24(6-3-7-27(25)32)26-5-1-2-8-29(26)36;1-19(17-37)36-15-21-12-27(33)31(13-30(21)38-18-20-11-22(32)16-35-14-20)39-29-10-9-24-23(6-4-7-26(24)29)25-5-2-3-8-28(25)34/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20,38H2,(H,41,42)(H,43,44);1-2,5-9,14-16,18-19,31-33,40-41H,3-4,10-13,20-21H2;2*1-3,5-8,13-15,17-18,30-32,39-40H,4,9-12,19-20H2;2-8,11-14,16,19,29,36-37H,9-10,15,17-18H2,1H3/t30-,31-;31-,32+,33-;30-,31-,32+;30-,31-,32-;19-,29+/m00101/s1
InChIKeyIJCFWFNRIMAIFG-JBEYCDGDSA-N
MW2981.92 g/mol
LogP35.44
Rot. Bonds52

About 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 158714151) has the molecular formula C169H159Cl6F5N14O18 and a molecular weight of 2981.92 g/mol. Its IUPAC name is 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID158714151
Molecular FormulaC169H159Cl6F5N14O18
Molecular Weight2981.92 g/mol
Exact Mass2977.00
IUPAC Name5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESC[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(Cl)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H]2CCC[C@H]2O)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@H]2CCCC[C@H]2O)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@H]2CCC[C@@H]2O)c1.NCCCC[C@H](NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C35H35ClFN3O6.C35H33ClFN3O3.2C34H31ClFN3O3.C31H29Cl2FN2O3/c36-28-15-22(19-40-30(35(43)44)10-3-4-13-38)32(45-20-21-14-23(34(41)42)18-39-17-21)16-33(28)46-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37;36-29-15-24(20-40-31-10-3-4-11-32(31)41)34(42-21-23-14-22(17-38)18-39-19-23)16-35(29)43-33-13-12-26-25(7-5-8-28(26)33)27-6-1-2-9-30(27)37;2*35-28-14-23(19-39-30-9-4-10-31(30)40)33(41-20-22-13-21(16-37)17-38-18-22)15-34(28)42-32-12-11-25-24(6-3-7-27(25)32)26-5-1-2-8-29(26)36;1-19(17-37)36-15-21-12-27(33)31(13-30(21)38-18-20-11-22(32)16-35-14-20)39-29-10-9-24-23(6-4-7-26(24)29)25-5-2-3-8-28(25)34/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20,38H2,(H,41,42)(H,43,44);1-2,5-9,14-16,18-19,31-33,40-41H,3-4,10-13,20-21H2;2*1-3,5-8,13-15,17-18,30-32,39-40H,4,9-12,19-20H2;2-8,11-14,16,19,29,36-37H,9-10,15,17-18H2,1H3/t30-,31-;31-,32+,33-;30-,31-,32+;30-,31-,32-;19-,29+/m00101/s1
InChIKeyIJCFWFNRIMAIFG-JBEYCDGDSA-N
XLogP35.44
TPSA469.81 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002981.92
LogP ≤ 535.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 158714151) is 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is C[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(Cl)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H]2CCC[C@H]2O)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@H]2CCCC[C@H]2O)c1.N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@H]2CCC[C@@H]2O)c1.NCCCC[C@H](NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is IJCFWFNRIMAIFG-JBEYCDGDSA-N. The full InChI is InChI=1S/C35H35ClFN3O6.C35H33ClFN3O3.2C34H31ClFN3O3.C31H29Cl2FN2O3/c36-28-15-22(19-40-30(35(43)44)10-3-4-13-38)32(45-20-21-14-23(34(41)42)18-39-17-21)16-33(28)46-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37;36-29-15-24(20-40-31-10-3-4-11-32(31)41)34(42-21-23-14-22(17-38)18-39-19-23)16-35(29)43-33-13-12-26-25(7-5-8-28(26)33)27-6-1-2-9-30(27)37;2*35-28-14-23(19-39-30-9-4-10-31(30)40)33(41-20-22-13-21(16-37)17-38-18-22)15-34(28)42-32-12-11-25-24(6-3-7-27(25)32)26-5-1-2-8-29(26)36;1-19(17-37)36-15-21-12-27(33)31(13-30(21)38-18-20-11-22(32)16-35-14-20)39-29-10-9-24-23(6-4-7-26(24)29)25-5-2-3-8-28(25)34/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20,38H2,(H,41,42)(H,43,44);1-2,5-9,14-16,18-19,31-33,40-41H,3-4,10-13,20-21H2;2*1-3,5-8,13-15,17-18,30-32,39-40H,4,9-12,19-20H2;2-8,11-14,16,19,29,36-37H,9-10,15,17-18H2,1H3/t30-,31-;31-,32+,33-;30-,31-,32+;30-,31-,32-;19-,29+/m00101/s1.
What are the key properties of 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 2981.92 g/mol, XLogP of 35.44, 52 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid;(2R)-2-[[5-chloro-2-[(5-chloro-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158714151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).