methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C41H50F3N5O5S — CID 163459775

About methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 163459775) has the molecular formula C41H50F3N5O5S and a molecular weight of 781.94 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• PubChem CID: 163459775
• Molecular Formula: C41H50F3N5O5S
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.35
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• SMILES: CNC(=O)c1ccc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)c(F)c2)cn1
• InChI: InChI=1S/C41H50F3N5O5S/c1-45-39(51)36-12-10-33(23-46-36)55(52,53)32-11-13-37(35(43)22-32)49-25-40(44,26-49)24-48-18-14-29(15-19-48)41(27-47-16-5-17-47,30-7-4-8-31(42)21-30)34-9-3-6-28(34)20-38(50)54-2/h4,7-8,10-13,21-23,28-29,34H,3,5-6,9,14-20,24-27H2,1-2H3,(H,45,51)/t28-,34+,41+/m1/s1
• InChIKey: BNOUWGJUBFYSKX-DGLNHUJUSA-N
• XLogP: 5.42
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 163459775) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is CNC(=O)c1ccc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)c(F)c2)cn1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The InChIKey is BNOUWGJUBFYSKX-DGLNHUJUSA-N. The full InChI is InChI=1S/C41H50F3N5O5S/c1-45-39(51)36-12-10-33(23-46-36)55(52,53)32-11-13-37(35(43)22-32)49-25-40(44,26-49)24-48-18-14-29(15-19-48)41(27-47-16-5-17-47,30-7-4-8-31(42)21-30)34-9-3-6-28(34)20-38(50)54-2/h4,7-8,10-13,21-23,28-29,34H,3,5-6,9,14-20,24-27H2,1-2H3,(H,45,51)/t28-,34+,41+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 781.94 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[[6-(methylcarbamoyl)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 163459775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).