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

C29H25F6N5O3 — CID 89351100

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

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89351100) has the molecular formula C29H25F6N5O3 and a molecular weight of 605.54 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89351100
• Molecular Formula: C29H25F6N5O3
• Molecular Weight: 605.54 g/mol
• Exact Mass: 605.19
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CCOCc1cn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F
• InChI: InChI=1S/C29H25F6N5O3/c1-2-43-15-18-13-40(39-27(18)29(33,34)35)14-25(41)38-24(10-16-8-19(30)12-20(31)9-16)26-21(4-3-7-37-26)17-5-6-23(32)22(11-17)28(36)42/h3-9,11-13,24H,2,10,14-15H2,1H3,(H2,36,42)(H,38,41)
• InChIKey: VARDFTIOPXQQHN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89351100) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CCOCc1cn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F.

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

The InChIKey is VARDFTIOPXQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N5O3/c1-2-43-15-18-13-40(39-27(18)29(33,34)35)14-25(41)38-24(10-16-8-19(30)12-20(31)9-16)26-21(4-3-7-37-26)17-5-6-23(32)22(11-17)28(36)42/h3-9,11-13,24H,2,10,14-15H2,1H3,(H2,36,42)(H,38,41).

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

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 605.54 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89351100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).