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

C30H22FN5O2 — CID 72705269

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

4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72705269) has the molecular formula C30H22FN5O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• PubChem CID: 72705269
• Molecular Formula: C30H22FN5O2
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.18
• IUPAC Name: 4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• SMILES: N#Cc1cccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)c1
• InChI: InChI=1S/C30H22FN5O2/c31-26-15-21(20-5-3-4-19(14-20)17-32)8-9-25(26)29(37)36-28(30(38)35-23-10-12-33-13-11-23)16-22-18-34-27-7-2-1-6-24(22)27/h1-15,18,28,34H,16H2,(H,36,37)(H,33,35,38)/t28-/m0/s1
• InChIKey: ZGWVPROLWPUUKY-NDEPHWFRSA-N
• XLogP: 5.22
• TPSA: 110.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72705269) is 4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

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

The canonical SMILES for 4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is N#Cc1cccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)c1.

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

The InChIKey is ZGWVPROLWPUUKY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H22FN5O2/c31-26-15-21(20-5-3-4-19(14-20)17-32)8-9-25(26)29(37)36-28(30(38)35-23-10-12-33-13-11-23)16-22-18-34-27-7-2-1-6-24(22)27/h1-15,18,28,34H,16H2,(H,36,37)(H,33,35,38)/t28-/m0/s1.

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

4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 503.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72705269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).