5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C32H24F5N5O2 — CID 71186947

About 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71186947) has the molecular formula C32H24F5N5O2 and a molecular weight of 605.57 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71186947
• Molecular Formula: C32H24F5N5O2
• Molecular Weight: 605.57 g/mol
• Exact Mass: 605.19
• IUPAC Name: 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(-c3ccccc3)cc2C(F)F)ccc1F
• InChI: InChI=1S/C32H24F5N5O2/c33-21-11-18(12-22(34)15-21)13-27(30-23(7-4-10-39-30)20-8-9-25(35)24(14-20)32(38)44)40-29(43)17-42-28(31(36)37)16-26(41-42)19-5-2-1-3-6-19/h1-12,14-16,27,31H,13,17H2,(H2,38,44)(H,40,43)/t27-/m0/s1
• InChIKey: UGLUHNONWQWRGF-MHZLTWQESA-N
• XLogP: 6.17
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71186947) is 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(-c3ccccc3)cc2C(F)F)ccc1F.

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

The InChIKey is UGLUHNONWQWRGF-MHZLTWQESA-N. The full InChI is InChI=1S/C32H24F5N5O2/c33-21-11-18(12-22(34)15-21)13-27(30-23(7-4-10-39-30)20-8-9-25(35)24(14-20)32(38)44)40-29(43)17-42-28(31(36)37)16-26(41-42)19-5-2-1-3-6-19/h1-12,14-16,27,31H,13,17H2,(H2,38,44)(H,40,43)/t27-/m0/s1.

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

5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 605.57 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71186947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).