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

C29H33FN4O3 — CID 25061318

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

3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061318) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 25061318
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N[C@H](CO)CC(C)C)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C29H33FN4O3/c1-17(2)10-20(16-35)33-27-23(29(36)34(3)4)11-18(13-25(27)30)19-12-22-24(15-32-28(22)31-14-19)21-8-6-7-9-26(21)37-5/h6-9,11-15,17,20,33,35H,10,16H2,1-5H3,(H,31,32)/t20-/m0/s1
• InChIKey: GOIPENVFHLIRCJ-FQEVSTJZSA-N
• XLogP: 5.57
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061318) is 3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

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

The canonical SMILES for 3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N[C@H](CO)CC(C)C)c(C(=O)N(C)C)c3)cc12.

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

The InChIKey is GOIPENVFHLIRCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-17(2)10-20(16-35)33-27-23(29(36)34(3)4)11-18(13-25(27)30)19-12-22-24(15-32-28(22)31-14-19)21-8-6-7-9-26(21)37-5/h6-9,11-15,17,20,33,35H,10,16H2,1-5H3,(H,31,32)/t20-/m0/s1.

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

3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 504.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).