(2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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

C45H48FN5O4 — CID 86577093

About (2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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 86577093) has the molecular formula C45H48FN5O4 and a molecular weight of 741.91 g/mol. Its IUPAC name is (2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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: 86577093
• Molecular Formula: C45H48FN5O4
• Molecular Weight: 741.91 g/mol
• Exact Mass: 741.37
• IUPAC Name: (2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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: Cc1nc2c(cc(-c3ccnc(N4CCc5cc(-n6c(C)ccc6C)ccc5C4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C45H48FN5O4/c1-25-11-12-26(2)51(25)32-14-13-31-24-50(18-16-29(31)20-32)38-21-30(15-17-47-38)37-23-35-40(34-22-36(46)41-33(27(34)3)10-9-19-54-41)39(28(4)48-43(35)49(37)8)42(44(52)53)55-45(5,6)7/h11-15,17,20-23,42H,9-10,16,18-19,24H2,1-8H3,(H,52,53)/t42-/m0/s1
• InChIKey: IWJILLPFISYVOK-WBCKFURZSA-N
• XLogP: 9.29
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.91
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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 86577093) is (2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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 Cc1nc2c(cc(-c3ccnc(N4CCc5cc(-n6c(C)ccc6C)ccc5C4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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 IWJILLPFISYVOK-WBCKFURZSA-N. The full InChI is InChI=1S/C45H48FN5O4/c1-25-11-12-26(2)51(25)32-14-13-31-24-50(18-16-29(31)20-32)38-21-30(15-17-47-38)37-23-35-40(34-22-36(46)41-33(27(34)3)10-9-19-54-41)39(28(4)48-43(35)49(37)8)42(44(52)53)55-45(5,6)7/h11-15,17,20-23,42H,9-10,16,18-19,24H2,1-8H3,(H,52,53)/t42-/m0/s1.

What are the key properties of (2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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 741.91 g/mol, XLogP of 9.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-[6-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]-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 86577093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).