1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

C31H43F2N5O3 — CID 118557661

About 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 118557661) has the molecular formula C31H43F2N5O3 and a molecular weight of 571.71 g/mol. Its IUPAC name is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 118557661
• Molecular Formula: C31H43F2N5O3
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.33
• IUPAC Name: 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
• SMILES: CCC1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)C(CN2CCOCC2(C)CO)CN1
• InChI: InChI=1S/C31H43F2N5O3/c1-5-23-15-36(25(13-34-23)16-37-8-9-41-20-31(37,4)19-39)17-29(40)38-18-30(2,3)26-14-35-24(12-28(26)38)10-21-6-7-22(32)11-27(21)33/h6-7,11-12,14,23,25,34,39H,5,8-10,13,15-20H2,1-4H3
• InChIKey: LICSECHVELDBKE-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (CID 118557661) is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is CCC1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)C(CN2CCOCC2(C)CO)CN1.

What is the InChIKey of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is LICSECHVELDBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2N5O3/c1-5-23-15-36(25(13-34-23)16-37-8-9-41-20-31(37,4)19-39)17-29(40)38-18-30(2,3)26-14-35-24(12-28(26)38)10-21-6-7-22(32)11-27(21)33/h6-7,11-12,14,23,25,34,39H,5,8-10,13,15-20H2,1-4H3.

What are the key properties of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 571.71 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118557661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).