methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C37H47F3N6O3 — CID 166842604

About methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 166842604) has the molecular formula C37H47F3N6O3 and a molecular weight of 680.82 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842604
• Molecular Formula: C37H47F3N6O3
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.37
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CNC(C)=O)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(C#N)c(CN4CC(F)C4)c3)C2)CC1
• InChI: InChI=1S/C37H47F3N6O3/c1-25(47)42-21-37(29-5-3-6-30(38)16-29,33-7-4-8-34(33)43-35(48)49-2)28-11-13-44(14-12-28)22-36(40)23-46(24-36)32-10-9-26(17-41)27(15-32)18-45-19-31(39)20-45/h3,5-6,9-10,15-16,28,31,33-34H,4,7-8,11-14,18-24H2,1-2H3,(H,42,47)(H,43,48)/t33-,34-,37-/m0/s1
• InChIKey: ARPICNXEHCZLPJ-YSJNHPSYSA-N
• XLogP: 4.69
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 166842604) is methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CNC(C)=O)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(C#N)c(CN4CC(F)C4)c3)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The InChIKey is ARPICNXEHCZLPJ-YSJNHPSYSA-N. The full InChI is InChI=1S/C37H47F3N6O3/c1-25(47)42-21-37(29-5-3-6-30(38)16-29,33-7-4-8-34(33)43-35(48)49-2)28-11-13-44(14-12-28)22-36(40)23-46(24-36)32-10-9-26(17-41)27(15-32)18-45-19-31(39)20-45/h3,5-6,9-10,15-16,28,31,33-34H,4,7-8,11-14,18-24H2,1-2H3,(H,42,47)(H,43,48)/t33-,34-,37-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 680.82 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).