N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

C29H29FN6O2 — CID 90775557

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide (PubChem CID 90775557) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
• PubChem CID: 90775557
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
• SMILES: CCN1CCC[C@H]1CNC(=O)c1ccc(Nc2ccc(-c3ccc4c(O)[nH]cc4c3)n3ccnc23)cc1F
• InChI: InChI=1S/C29H29FN6O2/c1-2-35-12-3-4-21(35)17-33-29(38)23-8-6-20(15-24(23)30)34-25-9-10-26(36-13-11-31-27(25)36)18-5-7-22-19(14-18)16-32-28(22)37/h5-11,13-16,21,32,34,37H,2-4,12,17H2,1H3,(H,33,38)/t21-/m0/s1
• InChIKey: NZJJXZUQAQXIEE-NRFANRHFSA-N
• XLogP: 5.28
• TPSA: 97.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?

The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide (CID 90775557) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide.

What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?

The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide is CCN1CCC[C@H]1CNC(=O)c1ccc(Nc2ccc(-c3ccc4c(O)[nH]cc4c3)n3ccnc23)cc1F.

What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?

The InChIKey is NZJJXZUQAQXIEE-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-2-35-12-3-4-21(35)17-33-29(38)23-8-6-20(15-24(23)30)34-25-9-10-26(36-13-11-31-27(25)36)18-5-7-22-19(14-18)16-32-28(22)37/h5-11,13-16,21,32,34,37H,2-4,12,17H2,1H3,(H,33,38)/t21-/m0/s1.

What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide has a molecular weight of 512.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide is sourced from PubChem (CID 90775557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).