N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C34H30F4N4O2 — CID 71185048

About N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71185048) has the molecular formula C34H30F4N4O2 and a molecular weight of 602.63 g/mol. Its IUPAC name is N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71185048
• Molecular Formula: C34H30F4N4O2
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.23
• IUPAC Name: N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC(C)(C)NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccc1F
• InChI: InChI=1S/C34H30F4N4O2/c1-34(2,3)42-33(44)27-14-20(6-8-28(27)38)25-5-4-10-39-32(25)30(13-19-11-23(36)16-24(37)12-19)41-31(43)15-21-18-40-29-9-7-22(35)17-26(21)29/h4-12,14,16-18,30,40H,13,15H2,1-3H3,(H,41,43)(H,42,44)/t30-/m0/s1
• InChIKey: OLWKKJCCAOOFCU-PMERELPUSA-N
• XLogP: 6.96
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71185048) is N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC(C)(C)NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccc1F.

What is the InChIKey of N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is OLWKKJCCAOOFCU-PMERELPUSA-N. The full InChI is InChI=1S/C34H30F4N4O2/c1-34(2,3)42-33(44)27-14-20(6-8-28(27)38)25-5-4-10-39-32(25)30(13-19-11-23(36)16-24(37)12-19)41-31(43)15-21-18-40-29-9-7-22(35)17-26(21)29/h4-12,14,16-18,30,40H,13,15H2,1-3H3,(H,41,43)(H,42,44)/t30-/m0/s1.

What are the key properties of N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 602.63 g/mol, XLogP of 6.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71185048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).