(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H38F2N4O5 — CID 86577175

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577175) has the molecular formula C38H38F2N4O5 and a molecular weight of 668.74 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86577175
• Molecular Formula: C38H38F2N4O5
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.28
• IUPAC Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(cc(-c3ccnc(C(=O)NCc4ccc(F)cc4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H38F2N4O5/c1-20-25-8-7-15-48-33(25)28(40)17-26(20)32-27-18-30(44(6)35(27)43-21(2)31(32)34(37(46)47)49-38(3,4)5)23-13-14-41-29(16-23)36(45)42-19-22-9-11-24(39)12-10-22/h9-14,16-18,34H,7-8,15,19H2,1-6H3,(H,42,45)(H,46,47)/t34-/m0/s1
• InChIKey: LSKIBKQGHSIQSV-UMSFTDKQSA-N
• XLogP: 7.39
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577175) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-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-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(C(=O)NCc4ccc(F)cc4)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-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LSKIBKQGHSIQSV-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H38F2N4O5/c1-20-25-8-7-15-48-33(25)28(40)17-26(20)32-27-18-30(44(6)35(27)43-21(2)31(32)34(37(46)47)49-38(3,4)5)23-13-14-41-29(16-23)36(45)42-19-22-9-11-24(39)12-10-22/h9-14,16-18,34H,7-8,15,19H2,1-6H3,(H,42,45)(H,46,47)/t34-/m0/s1.

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 668.74 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).