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

C39H53FN6O3 — CID 166842779

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

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 166842779) has the molecular formula C39H53FN6O3 and a molecular weight of 672.89 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842779
• Molecular Formula: C39H53FN6O3
• Molecular Weight: 672.89 g/mol
• Exact Mass: 672.42
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(CN4CC(C)(O)C4)c3)C2)CC1
• InChI: InChI=1S/C39H53FN6O3/c1-38(48)25-45(26-38)24-30-18-34(11-10-29(30)20-41)46-22-28(23-46)21-43-16-12-31(13-17-43)39(27-44-14-5-15-44,32-6-3-7-33(40)19-32)35-8-4-9-36(35)42-37(47)49-2/h3,6-7,10-11,18-19,28,31,35-36,48H,4-5,8-9,12-17,21-27H2,1-2H3,(H,42,47)/t35-,36-,39-/m0/s1
• InChIKey: QLKGVENLKHDWHU-YFTHYISFSA-N
• XLogP: 4.58
• TPSA: 95.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.89
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 166842779) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-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-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(CN4CC(C)(O)C4)c3)C2)CC1.

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

The InChIKey is QLKGVENLKHDWHU-YFTHYISFSA-N. The full InChI is InChI=1S/C39H53FN6O3/c1-38(48)25-45(26-38)24-30-18-34(11-10-29(30)20-41)46-22-28(23-46)21-43-16-12-31(13-17-43)39(27-44-14-5-15-44,32-6-3-7-33(40)19-32)35-8-4-9-36(35)42-37(47)49-2/h3,6-7,10-11,18-19,28,31,35-36,48H,4-5,8-9,12-17,21-27H2,1-2H3,(H,42,47)/t35-,36-,39-/m0/s1.

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

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 672.89 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).