(2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H37FN2O4 — CID 118909596

IUPAC(2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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(-c2ccc3c(c2)C(C)(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H37FN2O4/c1-22-18-31-39-29(25-9-7-8-24(19-25)23-10-13-27(38)14-11-23)21-40(31)33(32(22)34(35(41)42)44-36(2,3)4)26-12-15-30-28(20-26)37(5,6)16-17-43-30/h7-15,18-21,34H,16-17H2,1-6H3,(H,41,42)/t34-/m0/s1
InChIKeyMBOTZKOPOWOTGA-UMSFTDKQSA-N
MW592.71 g/mol
LogP8.78
Rot. Bonds6

About (2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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-(4,4-dimethyl-2,3-dihydrochromen-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 118909596) has the molecular formula C37H37FN2O4 and a molecular weight of 592.71 g/mol. Its IUPAC name is (2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118909596
Molecular FormulaC37H37FN2O4
Molecular Weight592.71 g/mol
Exact Mass592.27
IUPAC Name(2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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(-c2ccc3c(c2)C(C)(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H37FN2O4/c1-22-18-31-39-29(25-9-7-8-24(19-25)23-10-13-27(38)14-11-23)21-40(31)33(32(22)34(35(41)42)44-36(2,3)4)26-12-15-30-28(20-26)37(5,6)16-17-43-30/h7-15,18-21,34H,16-17H2,1-6H3,(H,41,42)/t34-/m0/s1
InChIKeyMBOTZKOPOWOTGA-UMSFTDKQSA-N
XLogP8.78
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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-(4,4-dimethyl-2,3-dihydrochromen-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-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118909596) is (2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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-(4,4-dimethyl-2,3-dihydrochromen-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-(4,4-dimethyl-2,3-dihydrochromen-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(-c2ccc3c(c2)C(C)(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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 MBOTZKOPOWOTGA-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H37FN2O4/c1-22-18-31-39-29(25-9-7-8-24(19-25)23-10-13-27(38)14-11-23)21-40(31)33(32(22)34(35(41)42)44-36(2,3)4)26-12-15-30-28(20-26)37(5,6)16-17-43-30/h7-15,18-21,34H,16-17H2,1-6H3,(H,41,42)/t34-/m0/s1.
What are the key properties of (2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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-(4,4-dimethyl-2,3-dihydrochromen-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 592.71 g/mol, XLogP of 8.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4,4-dimethyl-2,3-dihydrochromen-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 118909596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).