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

C31H28F5N5O2 — CID 90162488

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

2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 90162488) has the molecular formula C31H28F5N5O2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 90162488
• Molecular Formula: C31H28F5N5O2
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.22
• IUPAC Name: 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F
• InChI: InChI=1S/C31H28F5N5O2/c1-37-30(43)23-16-19(11-12-24(23)33)21-9-5-13-38-28(21)25(15-18-6-4-7-20(32)14-18)39-27(42)17-41-26-10-3-2-8-22(26)29(40-41)31(34,35)36/h4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,43)(H,39,42)/t25-/m0/s1
• InChIKey: QMQIIHPTBKVISI-VWLOTQADSA-N
• XLogP: 5.58
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 90162488) is 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

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

The canonical SMILES for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F.

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

The InChIKey is QMQIIHPTBKVISI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28F5N5O2/c1-37-30(43)23-16-19(11-12-24(23)33)21-9-5-13-38-28(21)25(15-18-6-4-7-20(32)14-18)39-27(42)17-41-26-10-3-2-8-22(26)29(40-41)31(34,35)36/h4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,43)(H,39,42)/t25-/m0/s1.

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

2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 597.59 g/mol, XLogP of 5.58, 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-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 90162488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).