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

C37H48F2N6O3 — CID 146511468

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

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146511468) has the molecular formula C37H48F2N6O3 and a molecular weight of 662.83 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 146511468
• Molecular Formula: C37H48F2N6O3
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.38
• IUPAC Name: methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(C#N)c(C(=O)N(C)C)c3)C2)CC1
• InChI: InChI=1S/C37H48F2N6O3/c1-42(2)34(46)31-20-30(12-11-26(31)21-40)45-23-36(39,24-45)22-44-17-13-27(14-18-44)37(25-43-15-6-16-43,28-7-4-8-29(38)19-28)32-9-5-10-33(32)41-35(47)48-3/h4,7-8,11-12,19-20,27,32-33H,5-6,9-10,13-18,22-25H2,1-3H3,(H,41,47)/t32-,33-,37?/m0/s1
• InChIKey: NPBXDQNVEVHNKE-SCJCBMRVSA-N
• XLogP: 4.81
• TPSA: 92.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146511468) is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)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-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(C#N)c(C(=O)N(C)C)c3)C2)CC1.

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

The InChIKey is NPBXDQNVEVHNKE-SCJCBMRVSA-N. The full InChI is InChI=1S/C37H48F2N6O3/c1-42(2)34(46)31-20-30(12-11-26(31)21-40)45-23-36(39,24-45)22-44-17-13-27(14-18-44)37(25-43-15-6-16-43,28-7-4-8-29(38)19-28)32-9-5-10-33(32)41-35(47)48-3/h4,7-8,11-12,19-20,27,32-33H,5-6,9-10,13-18,22-25H2,1-3H3,(H,41,47)/t32-,33-,37?/m0/s1.

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

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 662.83 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).