5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid

C32H28ClFN2O7 — CID 134165082

IUPAC5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C32H28ClFN2O7/c33-25-11-19(15-36-27(16-37)32(40)41)29(42-17-18-10-20(31(38)39)14-35-13-18)12-30(25)43-28-9-8-22-21(5-3-6-24(22)28)23-4-1-2-7-26(23)34/h1-7,10-14,27-28,36-37H,8-9,15-17H2,(H,38,39)(H,40,41)/t27-,28-/m0/s1
InChIKeyOYMOVBNDMQYEKU-NSOVKSMOSA-N
MW607.03 g/mol
LogP5.42
Rot. Bonds12

About 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid

5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 134165082) has the molecular formula C32H28ClFN2O7 and a molecular weight of 607.03 g/mol. Its IUPAC name is 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
PubChem CID134165082
Molecular FormulaC32H28ClFN2O7
Molecular Weight607.03 g/mol
Exact Mass606.16
IUPAC Name5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C32H28ClFN2O7/c33-25-11-19(15-36-27(16-37)32(40)41)29(42-17-18-10-20(31(38)39)14-35-13-18)12-30(25)43-28-9-8-22-21(5-3-6-24(22)28)23-4-1-2-7-26(23)34/h1-7,10-14,27-28,36-37H,8-9,15-17H2,(H,38,39)(H,40,41)/t27-,28-/m0/s1
InChIKeyOYMOVBNDMQYEKU-NSOVKSMOSA-N
XLogP5.42
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.03
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid (CID 134165082) is 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.
What is the InChIKey of 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The InChIKey is OYMOVBNDMQYEKU-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H28ClFN2O7/c33-25-11-19(15-36-27(16-37)32(40)41)29(42-17-18-10-20(31(38)39)14-35-13-18)12-30(25)43-28-9-8-22-21(5-3-6-24(22)28)23-4-1-2-7-26(23)34/h1-7,10-14,27-28,36-37H,8-9,15-17H2,(H,38,39)(H,40,41)/t27-,28-/m0/s1.
What are the key properties of 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 607.03 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134165082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).