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

C60H52F12N8O4 — CID 158514945

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

5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 158514945) has the molecular formula C60H52F12N8O4 and a molecular weight of 1177.10 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 158514945
• Molecular Formula: C60H52F12N8O4
• Molecular Weight: 1177.10 g/mol
• Exact Mass: 1176.39
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC(C)C(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CC(C)C(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1
• InChI: InChI=1S/2C30H26F6N4O2/c2*1-16(2)28(40-9-7-26(39-40)30(34,35)36)25(41)14-19(10-17-11-20(31)15-21(32)12-17)27-22(4-3-8-38-27)18-5-6-24(33)23(13-18)29(37)42/h2*3-9,11-13,15-16,19,28H,10,14H2,1-2H3,(H2,37,42)/t2*19-,28?/m11/s1
• InChIKey: HLMZGNLFKFBFHM-VEKRVILUSA-N
• XLogP: 13.33
• TPSA: 181.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.10
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 158514945) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide is CC(C)C(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CC(C)C(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.

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

The InChIKey is HLMZGNLFKFBFHM-VEKRVILUSA-N. The full InChI is InChI=1S/2C30H26F6N4O2/c2*1-16(2)28(40-9-7-26(39-40)30(34,35)36)25(41)14-19(10-17-11-20(31)15-21(32)12-17)27-22(4-3-8-38-27)18-5-6-24(33)23(13-18)29(37)42/h2*3-9,11-13,15-16,19,28H,10,14H2,1-2H3,(H2,37,42)/t2*19-,28?/m11/s1.

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

5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1177.10 g/mol, XLogP of 13.33, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-6-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 158514945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).