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

C34H32F2N6O2 — CID 72705637

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

2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72705637) has the molecular formula C34H32F2N6O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• PubChem CID: 72705637
• Molecular Formula: C34H32F2N6O2
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1F
• InChI: InChI=1S/C34H32F2N6O2/c35-25-7-5-23(6-8-25)22-41-15-17-42(18-16-41)27-9-10-29(30(36)20-27)33(43)40-32(34(44)39-26-11-13-37-14-12-26)19-24-21-38-31-4-2-1-3-28(24)31/h1-14,20-21,32,38H,15-19,22H2,(H,40,43)(H,37,39,44)/t32-/m0/s1
• InChIKey: LKJBUJFTLCNRBY-YTTGMZPUSA-N
• XLogP: 5.14
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72705637) is 2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

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

The canonical SMILES for 2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1F.

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

The InChIKey is LKJBUJFTLCNRBY-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H32F2N6O2/c35-25-7-5-23(6-8-25)22-41-15-17-42(18-16-41)27-9-10-29(30(36)20-27)33(43)40-32(34(44)39-26-11-13-37-14-12-26)19-24-21-38-31-4-2-1-3-28(24)31/h1-14,20-21,32,38H,15-19,22H2,(H,40,43)(H,37,39,44)/t32-/m0/s1.

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

2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 594.67 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72705637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).