(2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C72H68F4N4O8 — CID 158844742

IUPAC(2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/2C36H34F2N2O4/c2*1-20-16-30-39-29(24-9-6-8-23(17-24)22-11-13-25(37)14-12-22)19-40(30)32(31(20)34(35(41)42)44-36(3,4)5)27-18-28(38)33-26(21(27)2)10-7-15-43-33/h2*6,8-9,11-14,16-19,34H,7,10,15H2,1-5H3,(H,41,42)/t2*34-/m00/s1
InChIKeyIYRIXMOBPASELI-AJMPGMJESA-N
MW1193.35 g/mol
LogP16.99
Rot. Bonds12

About (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 158844742) has the molecular formula C72H68F4N4O8 and a molecular weight of 1193.35 g/mol. Its IUPAC name is (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID158844742
Molecular FormulaC72H68F4N4O8
Molecular Weight1193.35 g/mol
Exact Mass1192.50
IUPAC Name(2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/2C36H34F2N2O4/c2*1-20-16-30-39-29(24-9-6-8-23(17-24)22-11-13-25(37)14-12-22)19-40(30)32(31(20)34(35(41)42)44-36(3,4)5)27-18-28(38)33-26(21(27)2)10-7-15-43-33/h2*6,8-9,11-14,16-19,34H,7,10,15H2,1-5H3,(H,41,42)/t2*34-/m00/s1
InChIKeyIYRIXMOBPASELI-AJMPGMJESA-N
XLogP16.99
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.35
LogP ≤ 516.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 163359806
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-2-ethyl-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168296343
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-pyridin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66692354
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66695835
(2s)-Tert-Butoxy[1-(3,4-Difluorobenzyl)-6-Methyl-4-(5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-1h-Pyrrolo[2,3-B]pyridin-5-Yl]acetic Acid
CID 71209363
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,5-a]pyridin-6-yl]acetic acid
CID 168272177
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-isopropyl-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168278366
(2S)-2-tert-butoxy-2-[2-cyclopropyl-7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168278405
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168286430
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-isobutyl-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168289132
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168292259
US10065953, Example 18
CID 118902990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 158844742) is (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IYRIXMOBPASELI-AJMPGMJESA-N. The full InChI is InChI=1S/2C36H34F2N2O4/c2*1-20-16-30-39-29(24-9-6-8-23(17-24)22-11-13-25(37)14-12-22)19-40(30)32(31(20)34(35(41)42)44-36(3,4)5)27-18-28(38)33-26(21(27)2)10-7-15-43-33/h2*6,8-9,11-14,16-19,34H,7,10,15H2,1-5H3,(H,41,42)/t2*34-/m00/s1.
What are the key properties of (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 1193.35 g/mol, XLogP of 16.99, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 158844742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).