1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid

C33H48FN5O6 — CID 175928574

About 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid

1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid (PubChem CID 175928574) has the molecular formula C33H48FN5O6 and a molecular weight of 629.77 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid
• PubChem CID: 175928574
• Molecular Formula: C33H48FN5O6
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.36
• IUPAC Name: 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid
• SMILES: C[C@@H]1CN(CC(=O)N2c3cc(Cc4ccc(F)cc4)cnc3C(C)(C)C2CO)[C@@H](CN2CCOC[C@H]2C)CN1.C[C@H](O)C(=O)O
• InChI: InChI=1S/C30H42FN5O3.C3H6O3/c1-20-15-35(25(14-32-20)16-34-9-10-39-19-21(34)2)17-28(38)36-26-12-23(11-22-5-7-24(31)8-6-22)13-33-29(26)30(3,4)27(36)18-37;1-2(4)3(5)6/h5-8,12-13,20-21,25,27,32,37H,9-11,14-19H2,1-4H3;2,4H,1H3,(H,5,6)/t20-,21-,25-,27?;2-/m10/s1
• InChIKey: QNWIGCAGUVGSLN-DBFLNHDPSA-N
• XLogP: 1.63
• TPSA: 138.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid?

The IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid (CID 175928574) is 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid.

What is the SMILES notation for 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid?

The canonical SMILES for 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid is C[C@@H]1CN(CC(=O)N2c3cc(Cc4ccc(F)cc4)cnc3C(C)(C)C2CO)[C@@H](CN2CCOC[C@H]2C)CN1.C[C@H](O)C(=O)O.

What is the InChIKey of 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid?

The InChIKey is QNWIGCAGUVGSLN-DBFLNHDPSA-N. The full InChI is InChI=1S/C30H42FN5O3.C3H6O3/c1-20-15-35(25(14-32-20)16-34-9-10-39-19-21(34)2)17-28(38)36-26-12-23(11-22-5-7-24(31)8-6-22)13-33-29(26)30(3,4)27(36)18-37;1-2(4)3(5)6/h5-8,12-13,20-21,25,27,32,37H,9-11,14-19H2,1-4H3;2,4H,1H3,(H,5,6)/t20-,21-,25-,27?;2-/m10/s1.

What are the key properties of 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid?

1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid has a molecular weight of 629.77 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;(2S)-2-hydroxypropanoic acid is sourced from PubChem (CID 175928574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).