4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C31H28F2N4O3 — CID 135215849

About 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 135215849) has the molecular formula C31H28F2N4O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 135215849
• Molecular Formula: C31H28F2N4O3
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.21
• IUPAC Name: 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2c[nH]c3ccc(O)cc23)cc1
• InChI: InChI=1S/C31H28F2N4O3/c1-34-31(40)20-6-4-19(5-7-20)25-3-2-10-35-30(25)28(13-18-11-22(32)15-23(33)12-18)37-29(39)14-21-17-36-27-9-8-24(38)16-26(21)27/h2-12,15-17,28-29,36-39H,13-14H2,1H3,(H,34,40)/t28-,29?/m0/s1
• InChIKey: ANHVALISZDXTJE-XLTVJXRZSA-N
• XLogP: 5.01
• TPSA: 110.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The IUPAC name of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 135215849) is 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The canonical SMILES for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2c[nH]c3ccc(O)cc23)cc1.

What is the InChIKey of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The InChIKey is ANHVALISZDXTJE-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H28F2N4O3/c1-34-31(40)20-6-4-19(5-7-20)25-3-2-10-35-30(25)28(13-18-11-22(32)15-23(33)12-18)37-29(39)14-21-17-36-27-9-8-24(38)16-26(21)27/h2-12,15-17,28-29,36-39H,13-14H2,1H3,(H,34,40)/t28-,29?/m0/s1.

What are the key properties of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 542.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 135215849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).