1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

C32H46FN5O4 — CID 142773200

About 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 142773200) has the molecular formula C32H46FN5O4 and a molecular weight of 583.75 g/mol. Its IUPAC name is 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• PubChem CID: 142773200
• Molecular Formula: C32H46FN5O4
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.35
• IUPAC Name: 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc([C@@H](O)CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
• InChI: InChI=1S/C32H46FN5O4/c1-20-13-36(26(12-34-20)14-37-21(2)17-42-18-22(37)3)15-29(41)38-19-32(4,5)31-27(38)11-24(30(35-31)28(40)16-39)10-23-6-8-25(33)9-7-23/h6-9,11,20-22,26,28,34,39-40H,10,12-19H2,1-5H3/t20-,21-,22-,26-,28+/m1/s1
• InChIKey: FAYLDSIPSOTLHM-WIGKDCLQSA-N
• XLogP: 2.23
• TPSA: 101.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 142773200) is 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc([C@@H](O)CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1.

What is the InChIKey of 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The InChIKey is FAYLDSIPSOTLHM-WIGKDCLQSA-N. The full InChI is InChI=1S/C32H46FN5O4/c1-20-13-36(26(12-34-20)14-37-21(2)17-42-18-22(37)3)15-29(41)38-19-32(4,5)31-27(38)11-24(30(35-31)28(40)16-39)10-23-6-8-25(33)9-7-23/h6-9,11,20-22,26,28,34,39-40H,10,12-19H2,1-5H3/t20-,21-,22-,26-,28+/m1/s1.

What are the key properties of 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 583.75 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 142773200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).