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

C32H26F3N5O2 — CID 71186771

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71186771) has the molecular formula C32H26F3N5O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71186771
• Molecular Formula: C32H26F3N5O2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.20
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: Cc1[nH]nc(-c2ccccc2)c1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
• InChI: InChI=1S/C32H26F3N5O2/c1-18-25(30(40-39-18)20-6-3-2-4-7-20)17-29(41)38-28(14-19-12-22(33)16-23(34)13-19)31-24(8-5-11-37-31)21-9-10-27(35)26(15-21)32(36)42/h2-13,15-16,28H,14,17H2,1H3,(H2,36,42)(H,38,41)(H,39,40)/t28-/m0/s1
• InChIKey: WOIIZCYGODFQIQ-NDEPHWFRSA-N
• XLogP: 5.61
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71186771) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is Cc1[nH]nc(-c2ccccc2)c1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.

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

The InChIKey is WOIIZCYGODFQIQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H26F3N5O2/c1-18-25(30(40-39-18)20-6-3-2-4-7-20)17-29(41)38-28(14-19-12-22(33)16-23(34)13-19)31-24(8-5-11-37-31)21-9-10-27(35)26(15-21)32(36)42/h2-13,15-16,28H,14,17H2,1H3,(H2,36,42)(H,38,41)(H,39,40)/t28-/m0/s1.

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 569.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71186771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).