3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide

C31H36FN5O3 — CID 25061567

About 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide

3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide (PubChem CID 25061567) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide
• PubChem CID: 25061567
• Molecular Formula: C31H36FN5O3
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.28
• IUPAC Name: 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(C)(C)CN4CCOCC4)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C31H36FN5O3/c1-31(2,19-37-10-12-40-13-11-37)35-28-24(30(38)36(3)4)14-20(16-26(28)32)21-15-23-25(18-34-29(23)33-17-21)22-8-6-7-9-27(22)39-5/h6-9,14-18,35H,10-13,19H2,1-5H3,(H,33,34)
• InChIKey: IXMPNBPBXZUKIR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide?

The IUPAC name of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide (CID 25061567) is 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide.

What is the SMILES notation for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide?

The canonical SMILES for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(C)(C)CN4CCOCC4)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide?

The InChIKey is IXMPNBPBXZUKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-31(2,19-37-10-12-40-13-11-37)35-28-24(30(38)36(3)4)14-20(16-26(28)32)21-15-23-25(18-34-29(23)33-17-21)22-8-6-7-9-27(22)39-5/h6-9,14-18,35H,10-13,19H2,1-5H3,(H,33,34).

What are the key properties of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide?

3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide has a molecular weight of 545.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]benzamide is sourced from PubChem (CID 25061567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).