5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C31H25F3N4O3 — CID 129128495

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 129128495) has the molecular formula C31H25F3N4O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 129128495
• Molecular Formula: C31H25F3N4O3
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.19
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3ccccc32)ccc1F
• InChI: InChI=1S/C31H25F3N4O3/c1-35-30(40)24-14-18(8-9-25(24)34)21-6-4-10-36-29(21)27(13-17-11-19(32)15-20(33)12-17)37-28(39)16-23-22-5-2-3-7-26(22)38-31(23)41/h2-12,14-15,23,27H,13,16H2,1H3,(H,35,40)(H,37,39)(H,38,41)/t23?,27-/m0/s1
• InChIKey: QZWQFUQUTCIILU-JVHFYALYSA-N
• XLogP: 5.05
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 129128495) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3ccccc32)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is QZWQFUQUTCIILU-JVHFYALYSA-N. The full InChI is InChI=1S/C31H25F3N4O3/c1-35-30(40)24-14-18(8-9-25(24)34)21-6-4-10-36-29(21)27(13-17-11-19(32)15-20(33)12-17)37-28(39)16-23-22-5-2-3-7-26(22)38-31(23)41/h2-12,14-15,23,27H,13,16H2,1H3,(H,35,40)(H,37,39)(H,38,41)/t23?,27-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 558.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 129128495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).