2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C30H23ClF2N4O3 — CID 71187511

About 2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71187511) has the molecular formula C30H23ClF2N4O3 and a molecular weight of 560.99 g/mol. Its IUPAC name is 2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 71187511
• Molecular Formula: C30H23ClF2N4O3
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.14
• IUPAC Name: 2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)ccc1Cl
• InChI: InChI=1S/C30H23ClF2N4O3/c31-25-5-3-17(11-24(25)30(34)40)22-2-1-7-35-29(22)27(10-16-8-19(32)13-20(33)9-16)37-28(39)12-18-15-36-26-6-4-21(38)14-23(18)26/h1-9,11,13-15,27,36,38H,10,12H2,(H2,34,40)(H,37,39)/t27-/m0/s1
• InChIKey: BMPGRNJIYSIYRZ-MHZLTWQESA-N
• XLogP: 5.61
• TPSA: 121.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71187511) is 2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)ccc1Cl.

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

The InChIKey is BMPGRNJIYSIYRZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H23ClF2N4O3/c31-25-5-3-17(11-24(25)30(34)40)22-2-1-7-35-29(22)27(10-16-8-19(32)13-20(33)9-16)37-28(39)12-18-15-36-26-6-4-21(38)14-23(18)26/h1-9,11,13-15,27,36,38H,10,12H2,(H2,34,40)(H,37,39)/t27-/m0/s1.

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

2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 560.99 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71187511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).