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

C30H28F4N4O2 — CID 71186782

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

N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71186782) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 71186782
• Molecular Formula: C30H28F4N4O2
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: COc1ccc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
• InChI: InChI=1S/C30H28F4N4O2/c1-40-22-13-11-20(12-14-22)23-9-5-15-35-28(23)25(17-19-6-4-7-21(31)16-19)36-27(39)18-38-26-10-3-2-8-24(26)29(37-38)30(32,33)34/h4-7,9,11-16,25H,2-3,8,10,17-18H2,1H3,(H,36,39)/t25-/m0/s1
• InChIKey: RCDKVYQMWRSIJO-VWLOTQADSA-N
• XLogP: 6.09
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71186782) is N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

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

The canonical SMILES for N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1ccc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.

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

The InChIKey is RCDKVYQMWRSIJO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H28F4N4O2/c1-40-22-13-11-20(12-14-22)23-9-5-15-35-28(23)25(17-19-6-4-7-21(31)16-19)36-27(39)18-38-26-10-3-2-8-24(26)29(37-38)30(32,33)34/h4-7,9,11-16,25H,2-3,8,10,17-18H2,1H3,(H,36,39)/t25-/m0/s1.

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

N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 552.57 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3-fluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71186782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).