(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

C36H34F2N2O4 — CID 118909576

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
InChIInChI=1S/C36H34F2N2O4/c1-20-16-30-39-29(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/h6,8-9,11-14,16-19,34H,7,10,15H2,1-5H3,(H,41,42)/t34-/m0/s1
InChIKeyZUIFTBYPSDVWIJ-UMSFTDKQSA-N
MW596.67 g/mol
LogP8.50
Rot. Bonds6

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 118909576) has the molecular formula C36H34F2N2O4 and a molecular weight of 596.67 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 CID118909576
Molecular FormulaC36H34F2N2O4
Molecular Weight596.67 g/mol
Exact Mass596.25
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
InChIInChI=1S/C36H34F2N2O4/c1-20-16-30-39-29(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/h6,8-9,11-14,16-19,34H,7,10,15H2,1-5H3,(H,41,42)/t34-/m0/s1
InChIKeyZUIFTBYPSDVWIJ-UMSFTDKQSA-N
XLogP8.50
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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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 118909576) 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.
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 ZUIFTBYPSDVWIJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H34F2N2O4/c1-20-16-30-39-29(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/h6,8-9,11-14,16-19,34H,7,10,15H2,1-5H3,(H,41,42)/t34-/m0/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 596.67 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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 118909576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).