2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C33H40FN5O2 — CID 25061569

About 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061569) has the molecular formula C33H40FN5O2 and a molecular weight of 557.71 g/mol. Its IUPAC name is 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 25061569
• Molecular Formula: C33H40FN5O2
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.32
• IUPAC Name: 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• SMILES: CCN(CC)C1CCC(Nc2c(F)cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc2C(=O)N(C)C)CC1
• InChI: InChI=1S/C33H40FN5O2/c1-6-39(7-2)24-14-12-23(13-15-24)37-31-27(33(40)38(3)4)16-21(18-29(31)34)22-17-26-28(20-36-32(26)35-19-22)25-10-8-9-11-30(25)41-5/h8-11,16-20,23-24,37H,6-7,12-15H2,1-5H3,(H,35,36)
• InChIKey: CGSBSMPBYZNOKU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The IUPAC name of 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061569) is 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is CCN(CC)C1CCC(Nc2c(F)cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc2C(=O)N(C)C)CC1.

What is the InChIKey of 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The InChIKey is CGSBSMPBYZNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O2/c1-6-39(7-2)24-14-12-23(13-15-24)37-31-27(33(40)38(3)4)16-21(18-29(31)34)22-17-26-28(20-36-32(26)35-19-22)25-10-8-9-11-30(25)41-5/h8-11,16-20,23-24,37H,6-7,12-15H2,1-5H3,(H,35,36).

What are the key properties of 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 557.71 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).