(2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H46FN3O6 — CID 118457293

About (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118457293) has the molecular formula C39H46FN3O6 and a molecular weight of 671.81 g/mol. Its IUPAC name is (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118457293
• Molecular Formula: C39H46FN3O6
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.34
• IUPAC Name: (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC[C@@H]1C[C@H](c2ccccc2OC)CN1C(=O)c1cc2c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2n1C
• InChI: InChI=1S/C39H46FN3O6/c1-9-24-17-23(26-13-10-11-15-31(26)47-8)20-43(24)37(44)30-19-28-33(27-18-29(40)34-25(21(27)2)14-12-16-48-34)32(22(3)41-36(28)42(30)7)35(38(45)46)49-39(4,5)6/h10-11,13,15,18-19,23-24,35H,9,12,14,16-17,20H2,1-8H3,(H,45,46)/t23-,24+,35-/m0/s1
• InChIKey: WIMDNOOBPIMJSH-FBPNTFGJSA-N
• XLogP: 7.68
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118457293) is (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC[C@@H]1C[C@H](c2ccccc2OC)CN1C(=O)c1cc2c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2n1C.

What is the InChIKey of (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is WIMDNOOBPIMJSH-FBPNTFGJSA-N. The full InChI is InChI=1S/C39H46FN3O6/c1-9-24-17-23(26-13-10-11-15-31(26)47-8)20-43(24)37(44)30-19-28-33(27-18-29(40)34-25(21(27)2)14-12-16-48-34)32(22(3)41-36(28)42(30)7)35(38(45)46)49-39(4,5)6/h10-11,13,15,18-19,23-24,35H,9,12,14,16-17,20H2,1-8H3,(H,45,46)/t23-,24+,35-/m0/s1.

What are the key properties of (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 671.81 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118457293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).