N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C30H27F5N4O3S — CID 71187508

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71187508) has the molecular formula C30H27F5N4O3S and a molecular weight of 618.63 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 71187508
• Molecular Formula: C30H27F5N4O3S
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.17
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: CS(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
• InChI: InChI=1S/C30H27F5N4O3S/c1-43(41,42)22-10-8-19(9-11-22)23-6-4-12-36-28(23)25(15-18-13-20(31)16-21(32)14-18)37-27(40)17-39-26-7-3-2-5-24(26)29(38-39)30(33,34)35/h4,6,8-14,16,25H,2-3,5,7,15,17H2,1H3,(H,37,40)/t25-/m0/s1
• InChIKey: CGFZNVJQRMNNLC-VWLOTQADSA-N
• XLogP: 5.62
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71187508) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CS(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The InChIKey is CGFZNVJQRMNNLC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27F5N4O3S/c1-43(41,42)22-10-8-19(9-11-22)23-6-4-12-36-28(23)25(15-18-13-20(31)16-21(32)14-18)37-27(40)17-39-26-7-3-2-5-24(26)29(38-39)30(33,34)35/h4,6,8-14,16,25H,2-3,5,7,15,17H2,1H3,(H,37,40)/t25-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 618.63 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71187508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).