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

C30H36FN5O2 — CID 25061566

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

2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061566) has the molecular formula C30H36FN5O2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 25061566
• Molecular Formula: C30H36FN5O2
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.29
• IUPAC Name: 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NCC(C)(C)CN(C)C)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C30H36FN5O2/c1-30(2,18-35(3)4)17-34-27-23(29(37)36(5)6)12-19(14-25(27)31)20-13-22-24(16-33-28(22)32-15-20)21-10-8-9-11-26(21)38-7/h8-16,34H,17-18H2,1-7H3,(H,32,33)
• InChIKey: RWRDHFWJSZALSF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061566) is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]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-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NCC(C)(C)CN(C)C)c(C(=O)N(C)C)c3)cc12.

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

The InChIKey is RWRDHFWJSZALSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O2/c1-30(2,18-35(3)4)17-34-27-23(29(37)36(5)6)12-19(14-25(27)31)20-13-22-24(16-33-28(22)32-15-20)21-10-8-9-11-26(21)38-7/h8-16,34H,17-18H2,1-7H3,(H,32,33).

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

2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 517.65 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).