2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C30H26F5N5O2 — CID 71186862

About 2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71186862) has the molecular formula C30H26F5N5O2 and a molecular weight of 583.56 g/mol. Its IUPAC name is 2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 71186862
• Molecular Formula: C30H26F5N5O2
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: NC(=O)c1cc(-c2cccnc2C(Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F
• InChI: InChI=1S/C30H26F5N5O2/c31-19-6-3-5-17(13-19)14-24(27-20(8-4-12-37-27)18-10-11-23(32)22(15-18)29(36)42)38-26(41)16-40-25-9-2-1-7-21(25)28(39-40)30(33,34)35/h3-6,8,10-13,15,24H,1-2,7,9,14,16H2,(H2,36,42)(H,38,41)
• InChIKey: DVYIXVLLNORFAQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71186862) is 2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

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

The canonical SMILES for 2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F.

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

The InChIKey is DVYIXVLLNORFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O2/c31-19-6-3-5-17(13-19)14-24(27-20(8-4-12-37-27)18-10-11-23(32)22(15-18)29(36)42)38-26(41)16-40-25-9-2-1-7-21(25)28(39-40)30(33,34)35/h3-6,8,10-13,15,24H,1-2,7,9,14,16H2,(H2,36,42)(H,38,41).

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

2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 583.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71186862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).