5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C33H30F6N4O2 — CID 157282155

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 157282155) has the molecular formula C33H30F6N4O2 and a molecular weight of 628.62 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 157282155
• Molecular Formula: C33H30F6N4O2
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.23
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)c2c1CCCC2
• InChI: InChI=1S/C33H30F6N4O2/c1-2-27(43-28-8-4-3-6-24(28)31(42-43)33(37,38)39)29(44)16-20(12-18-13-21(34)17-22(35)14-18)30-23(7-5-11-41-30)19-9-10-26(36)25(15-19)32(40)45/h5,7,9-11,13-15,17,20,27H,2-4,6,8,12,16H2,1H3,(H2,40,45)/t20-,27?/m1/s1
• InChIKey: YEPVRHIZZFMNBP-ACVCQEAVSA-N
• XLogP: 7.30
• TPSA: 90.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
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-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 157282155) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide is CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)c2c1CCCC2.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is YEPVRHIZZFMNBP-ACVCQEAVSA-N. The full InChI is InChI=1S/C33H30F6N4O2/c1-2-27(43-28-8-4-3-6-24(28)31(42-43)33(37,38)39)29(44)16-20(12-18-13-21(34)17-22(35)14-18)30-23(7-5-11-41-30)19-9-10-26(36)25(15-19)32(40)45/h5,7,9-11,13-15,17,20,27H,2-4,6,8,12,16H2,1H3,(H2,40,45)/t20-,27?/m1/s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 628.62 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 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-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 157282155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).