(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

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 CID: 158844742
• Molecular Formula: C₇₂H₆₈F₄N₄O₈
• Molecular Weight: 1193.35 g/mol
• Exact Mass: 1192.50
• 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
• SMILES: 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
• InChI: 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
• InChIKey: IYRIXMOBPASELI-AJMPGMJESA-N
• XLogP: 16.99
• TPSA: 146.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.35
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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).

Sources

• PubChem CID 158844742 — identifiers, structure, computed properties (public domain)

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