5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H26F6N6O2 — CID 89351018

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89351018) has the molecular formula C29H26F6N6O2 and a molecular weight of 604.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89351018
• Molecular Formula: C29H26F6N6O2
• Molecular Weight: 604.56 g/mol
• Exact Mass: 604.20
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CCNCc1cn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F
• InChI: InChI=1S/C29H26F6N6O2/c1-2-37-13-18-14-41(40-27(18)29(33,34)35)15-25(42)39-24(10-16-8-19(30)12-20(31)9-16)26-21(4-3-7-38-26)17-5-6-23(32)22(11-17)28(36)43/h3-9,11-12,14,24,37H,2,10,13,15H2,1H3,(H2,36,43)(H,39,42)/t24-/m0/s1
• InChIKey: HZQJEPGGLZUDCP-DEOSSOPVSA-N
• XLogP: 4.69
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89351018) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CCNCc1cn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is HZQJEPGGLZUDCP-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26F6N6O2/c1-2-37-13-18-14-41(40-27(18)29(33,34)35)15-25(42)39-24(10-16-8-19(30)12-20(31)9-16)26-21(4-3-7-38-26)17-5-6-23(32)22(11-17)28(36)43/h3-9,11-12,14,24,37H,2,10,13,15H2,1H3,(H2,36,43)(H,39,42)/t24-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 604.56 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89351018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).