3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C39H34F2N4O3 — CID 90162597

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 90162597) has the molecular formula C39H34F2N4O3 and a molecular weight of 644.72 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 90162597
• Molecular Formula: C39H34F2N4O3
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.26
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(C)c(OCc4ccccc4)cc23)c1
• InChI: InChI=1S/C39H34F2N4O3/c1-24-14-34-33(21-36(24)48-23-25-8-4-3-5-9-25)29(22-44-34)19-37(46)45-35(17-26-15-30(40)20-31(41)16-26)38-32(12-7-13-43-38)27-10-6-11-28(18-27)39(47)42-2/h3-16,18,20-22,35,44H,17,19,23H2,1-2H3,(H,42,47)(H,45,46)/t35-/m0/s1
• InChIKey: ZULLQUKNGLFGHZ-DHUJRADRSA-N
• XLogP: 7.40
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 90162597) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(C)c(OCc4ccccc4)cc23)c1.

What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The InChIKey is ZULLQUKNGLFGHZ-DHUJRADRSA-N. The full InChI is InChI=1S/C39H34F2N4O3/c1-24-14-34-33(21-36(24)48-23-25-8-4-3-5-9-25)29(22-44-34)19-37(46)45-35(17-26-15-30(40)20-31(41)16-26)38-32(12-7-13-43-38)27-10-6-11-28(18-27)39(47)42-2/h3-16,18,20-22,35,44H,17,19,23H2,1-2H3,(H,42,47)(H,45,46)/t35-/m0/s1.

What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 644.72 g/mol, XLogP of 7.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 90162597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).