5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C30H27F3N4O3 — CID 158495441

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 158495441) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 158495441
• Molecular Formula: C30H27F3N4O3
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.20
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2[nH]c(=O)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C30H27F3N4O3/c31-20-11-17(12-21(32)15-20)10-19(13-22(38)16-37-27-6-2-1-4-24(27)30(40)36-37)28-23(5-3-9-35-28)18-7-8-26(33)25(14-18)29(34)39/h3,5,7-9,11-12,14-15,19H,1-2,4,6,10,13,16H2,(H2,34,39)(H,36,40)/t19-/m1/s1
• InChIKey: RKSJETGZSQLERF-LJQANCHMSA-N
• XLogP: 4.62
• TPSA: 110.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 158495441) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2[nH]c(=O)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is RKSJETGZSQLERF-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c31-20-11-17(12-21(32)15-20)10-19(13-22(38)16-37-27-6-2-1-4-24(27)30(40)36-37)28-23(5-3-9-35-28)18-7-8-26(33)25(14-18)29(34)39/h3,5,7-9,11-12,14-15,19H,1-2,4,6,10,13,16H2,(H2,34,39)(H,36,40)/t19-/m1/s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 548.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 158495441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).