2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide

C31H23FN4O2 — CID 72705273

About 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide

2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 72705273) has the molecular formula C31H23FN4O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide
• PubChem CID: 72705273
• Molecular Formula: C31H23FN4O2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide
• SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C#Cc2ccccc2)cc1F
• InChI: InChI=1S/C31H23FN4O2/c32-27-18-22(11-10-21-6-2-1-3-7-21)12-13-26(27)30(37)36-29(31(38)35-24-14-16-33-17-15-24)19-23-20-34-28-9-5-4-8-25(23)28/h1-9,12-18,20,29,34H,19H2,(H,36,37)(H,33,35,38)/t29-/m0/s1
• InChIKey: HZYJPHNNQICBGS-LJAQVGFWSA-N
• XLogP: 5.08
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide?

The IUPAC name of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide (CID 72705273) is 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide?

The canonical SMILES for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C#Cc2ccccc2)cc1F.

What is the InChIKey of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide?

The InChIKey is HZYJPHNNQICBGS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H23FN4O2/c32-27-18-22(11-10-21-6-2-1-3-7-21)12-13-26(27)30(37)36-29(31(38)35-24-14-16-33-17-15-24)19-23-20-34-28-9-5-4-8-25(23)28/h1-9,12-18,20,29,34H,19H2,(H,36,37)(H,33,35,38)/t29-/m0/s1.

What are the key properties of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide?

2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 502.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 72705273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).