5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid

C34H30ClFN2O9 — CID 134165077

IUPAC5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccc6c(c5F)OCCO6)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C34H30ClFN2O9/c35-25-11-19(15-38-26(16-39)34(42)43)29(46-17-18-10-20(33(40)41)14-37-13-18)12-30(25)47-27-6-4-22-21(2-1-3-23(22)27)24-5-7-28-32(31(24)36)45-9-8-44-28/h1-3,5,7,10-14,26-27,38-39H,4,6,8-9,15-17H2,(H,40,41)(H,42,43)/t26-,27-/m0/s1
InChIKeyQZXYXJYGVYXXIY-SVBPBHIXSA-N
MW665.07 g/mol
LogP5.19
Rot. Bonds12

About 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 134165077) has the molecular formula C34H30ClFN2O9 and a molecular weight of 665.07 g/mol. Its IUPAC name is 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
PubChem CID134165077
Molecular FormulaC34H30ClFN2O9
Molecular Weight665.07 g/mol
Exact Mass664.16
IUPAC Name5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccc6c(c5F)OCCO6)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C34H30ClFN2O9/c35-25-11-19(15-38-26(16-39)34(42)43)29(46-17-18-10-20(33(40)41)14-37-13-18)12-30(25)47-27-6-4-22-21(2-1-3-23(22)27)24-5-7-28-32(31(24)36)45-9-8-44-28/h1-3,5,7,10-14,26-27,38-39H,4,6,8-9,15-17H2,(H,40,41)(H,42,43)/t26-,27-/m0/s1
InChIKeyQZXYXJYGVYXXIY-SVBPBHIXSA-N
XLogP5.19
TPSA156.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.07
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid (CID 134165077) is 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccc6c(c5F)OCCO6)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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The InChIKey is QZXYXJYGVYXXIY-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H30ClFN2O9/c35-25-11-19(15-38-26(16-39)34(42)43)29(46-17-18-10-20(33(40)41)14-37-13-18)12-30(25)47-27-6-4-22-21(2-1-3-23(22)27)24-5-7-28-32(31(24)36)45-9-8-44-28/h1-3,5,7,10-14,26-27,38-39H,4,6,8-9,15-17H2,(H,40,41)(H,42,43)/t26-,27-/m0/s1.
What are the key properties of 5-[[2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 665.07 g/mol, XLogP of 5.19, 12 rotatable bonds, 4 hydrogen bond donors, and 9 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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134165077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).