methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate

C31H27F5N4O3 — CID 71185081

About methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate

methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate (PubChem CID 71185081) has the molecular formula C31H27F5N4O3 and a molecular weight of 598.57 g/mol. Its IUPAC name is methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate
• PubChem CID: 71185081
• Molecular Formula: C31H27F5N4O3
• Molecular Weight: 598.57 g/mol
• Exact Mass: 598.20
• IUPAC Name: methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate
• SMILES: COC(=O)c1cccc(-c2cccnc2CC(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C31H27F5N4O3/c1-43-30(42)19-7-4-6-18(12-19)23-9-5-11-37-26(23)16-25(20-13-21(32)15-22(33)14-20)38-28(41)17-40-27-10-3-2-8-24(27)29(39-40)31(34,35)36/h4-7,9,11-15,25H,2-3,8,10,16-17H2,1H3,(H,38,41)
• InChIKey: MJKDEYRPXYVZHK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 86.11 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	598.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate?

The IUPAC name of methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate (CID 71185081) is methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate.

What is the SMILES notation for methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate?

The canonical SMILES for methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate is COC(=O)c1cccc(-c2cccnc2CC(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2cc(F)cc(F)c2)c1.

What is the InChIKey of methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate?

The InChIKey is MJKDEYRPXYVZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N4O3/c1-43-30(42)19-7-4-6-18(12-19)23-9-5-11-37-26(23)16-25(20-13-21(32)15-22(33)14-20)38-28(41)17-40-27-10-3-2-8-24(27)29(39-40)31(34,35)36/h4-7,9,11-15,25H,2-3,8,10,16-17H2,1H3,(H,38,41).

What are the key properties of methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate?

methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate has a molecular weight of 598.57 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate is sourced from PubChem (CID 71185081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).