methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate

C38H51F3N6O3 — CID 166842635

About methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate (PubChem CID 166842635) has the molecular formula C38H51F3N6O3 and a molecular weight of 696.86 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
• PubChem CID: 166842635
• Molecular Formula: C38H51F3N6O3
• Molecular Weight: 696.86 g/mol
• Exact Mass: 696.40
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCOCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3cc(CN(C)C)c(C#N)cc3F)C2)CC1
• InChI: InChI=1S/C38H51F3N6O3/c1-44(2)22-28-19-35(33(40)18-27(28)21-42)47-24-37(41,25-47)23-45-12-10-29(11-13-45)38(26-46-14-16-50-17-15-46,30-6-4-7-31(39)20-30)32-8-5-9-34(32)43-36(48)49-3/h4,6-7,18-20,29,32,34H,5,8-17,22-26H2,1-3H3,(H,43,48)/t32-,34-,38-/m0/s1
• InChIKey: XZUVDWFRTXQWSL-QRBHCBQLSA-N
• XLogP: 4.93
• TPSA: 84.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate (CID 166842635) is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCOCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3cc(CN(C)C)c(C#N)cc3F)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate?

The InChIKey is XZUVDWFRTXQWSL-QRBHCBQLSA-N. The full InChI is InChI=1S/C38H51F3N6O3/c1-44(2)22-28-19-35(33(40)18-27(28)21-42)47-24-37(41,25-47)23-45-12-10-29(11-13-45)38(26-46-14-16-50-17-15-46,30-6-4-7-31(39)20-30)32-8-5-9-34(32)43-36(48)49-3/h4,6-7,18-20,29,32,34H,5,8-17,22-26H2,1-3H3,(H,43,48)/t32-,34-,38-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate has a molecular weight of 696.86 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).