(2S)-2-[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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

C35H41FN4O5 — CID 86579440

About (2S)-2-[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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 86579440) has the molecular formula C35H41FN4O5 and a molecular weight of 616.73 g/mol. Its IUPAC name is (2S)-2-[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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: 86579440
• Molecular Formula: C35H41FN4O5
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.31
• IUPAC Name: (2S)-2-[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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(C(=O)NCc3ccc(N(C)C)cc3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H41FN4O5/c1-19-23-10-9-15-44-30(23)26(36)16-24(19)29-25-17-27(33(41)37-18-21-11-13-22(14-12-21)39(6)7)40(8)32(25)38-20(2)28(29)31(34(42)43)45-35(3,4)5/h11-14,16-17,31H,9-10,15,18H2,1-8H3,(H,37,41)(H,42,43)/t31-/m0/s1
• InChIKey: VGFUUZMOARZJTF-HKBQPEDESA-N
• XLogP: 6.26
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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 86579440) is (2S)-2-[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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(C(=O)NCc3ccc(N(C)C)cc3)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-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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 VGFUUZMOARZJTF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H41FN4O5/c1-19-23-10-9-15-44-30(23)26(36)16-24(19)29-25-17-27(33(41)37-18-21-11-13-22(14-12-21)39(6)7)40(8)32(25)38-20(2)28(29)31(34(42)43)45-35(3,4)5/h11-14,16-17,31H,9-10,15,18H2,1-8H3,(H,37,41)(H,42,43)/t31-/m0/s1.

What are the key properties of (2S)-2-[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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 616.73 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[[4-(dimethylamino)phenyl]methylcarbamoyl]-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 86579440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).