5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C32H30F6N4O2 — CID 161217244

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 161217244) has the molecular formula C32H30F6N4O2 and a molecular weight of 616.61 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 161217244
• Molecular Formula: C32H30F6N4O2
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.23
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CC(C)C)n2ccc(C(F)(F)F)c2)ccc1F
• InChI: InChI=1S/C32H30F6N4O2/c1-18(2)11-28(42-10-8-21(17-42)32(36,37)38)31(44)41-27(14-19-12-22(33)16-23(34)13-19)29-24(5-4-9-40-29)20-6-7-26(35)25(15-20)30(43)39-3/h4-10,12-13,15-18,27-28H,11,14H2,1-3H3,(H,39,43)(H,41,44)/t27-,28?/m0/s1
• InChIKey: LOCLPADWCNDADY-MBMZGMDYSA-N
• XLogP: 7.03
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 161217244) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CC(C)C)n2ccc(C(F)(F)F)c2)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is LOCLPADWCNDADY-MBMZGMDYSA-N. The full InChI is InChI=1S/C32H30F6N4O2/c1-18(2)11-28(42-10-8-21(17-42)32(36,37)38)31(44)41-27(14-19-12-22(33)16-23(34)13-19)29-24(5-4-9-40-29)20-6-7-26(35)25(15-20)30(43)39-3/h4-10,12-13,15-18,27-28H,11,14H2,1-3H3,(H,39,43)(H,41,44)/t27-,28?/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 616.61 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 161217244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).