5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H32F3N5O2 — CID 71186834

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71186834) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71186834
• Molecular Formula: C31H32F3N5O2
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.25
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC(C)c1cc(C(C)C)n(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1
• InChI: InChI=1S/C31H32F3N5O2/c1-17(2)26-15-28(18(3)4)39(38-26)16-29(40)37-27(12-19-10-21(32)14-22(33)11-19)30-23(6-5-9-36-30)20-7-8-25(34)24(13-20)31(35)41/h5-11,13-15,17-18,27H,12,16H2,1-4H3,(H2,35,41)(H,37,40)
• InChIKey: SIPLXURZSHICFR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71186834) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC(C)c1cc(C(C)C)n(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1.

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

The InChIKey is SIPLXURZSHICFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-17(2)26-15-28(18(3)4)39(38-26)16-29(40)37-27(12-19-10-21(32)14-22(33)11-19)30-23(6-5-9-36-30)20-7-8-25(34)24(13-20)31(35)41/h5-11,13-15,17-18,27H,12,16H2,1-4H3,(H2,35,41)(H,37,40).

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

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 563.62 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71186834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).