5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H24ClF3N4O2 — CID 118357823

About 5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118357823) has the molecular formula C30H24ClF3N4O2 and a molecular weight of 565.00 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 118357823
• Molecular Formula: C30H24ClF3N4O2
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.15
• IUPAC Name: 5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCc3cc(Cl)ccc32)ccc1F
• InChI: InChI=1S/C30H24ClF3N4O2/c31-20-4-6-27-19(13-20)7-9-38(27)16-28(39)37-26(12-17-10-21(32)15-22(33)11-17)29-23(2-1-8-36-29)18-3-5-25(34)24(14-18)30(35)40/h1-6,8,10-11,13-15,26H,7,9,12,16H2,(H2,35,40)(H,37,39)/t26-/m0/s1
• InChIKey: FTXGHDHIZCDELS-SANMLTNESA-N
• XLogP: 5.38
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 118357823) is 5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCc3cc(Cl)ccc32)ccc1F.

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

The InChIKey is FTXGHDHIZCDELS-SANMLTNESA-N. The full InChI is InChI=1S/C30H24ClF3N4O2/c31-20-4-6-27-19(13-20)7-9-38(27)16-28(39)37-26(12-17-10-21(32)15-22(33)11-17)29-23(2-1-8-36-29)18-3-5-25(34)24(14-18)30(35)40/h1-6,8,10-11,13-15,26H,7,9,12,16H2,(H2,35,40)(H,37,39)/t26-/m0/s1.

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

5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 565.00 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118357823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).