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

C39H51F3N6O3 — CID 166842877

About methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-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-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate (PubChem CID 166842877) has the molecular formula C39H51F3N6O3 and a molecular weight of 708.87 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-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-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
• PubChem CID: 166842877
• Molecular Formula: C39H51F3N6O3
• Molecular Weight: 708.87 g/mol
• Exact Mass: 708.40
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-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(CN4CCC4)c(C#N)cc3F)C2)CC1
• InChI: InChI=1S/C39H51F3N6O3/c1-50-37(49)44-35-8-3-7-33(35)39(27-47-15-17-51-18-16-47,31-5-2-6-32(40)21-31)30-9-13-46(14-10-30)24-38(42)25-48(26-38)36-20-29(23-45-11-4-12-45)28(22-43)19-34(36)41/h2,5-6,19-21,30,33,35H,3-4,7-18,23-27H2,1H3,(H,44,49)/t33-,35-,39-/m0/s1
• InChIKey: AFNFJBKGCQHYCV-FSIDITGBSA-N
• XLogP: 5.08
• TPSA: 84.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.87
LogP ≤ 5	5.08
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-[5-(azetidin-1-ylmethyl)-4-cyano-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-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate (CID 166842877) is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-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-[5-(azetidin-1-ylmethyl)-4-cyano-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-[5-(azetidin-1-ylmethyl)-4-cyano-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(CN4CCC4)c(C#N)cc3F)C2)CC1.

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

The InChIKey is AFNFJBKGCQHYCV-FSIDITGBSA-N. The full InChI is InChI=1S/C39H51F3N6O3/c1-50-37(49)44-35-8-3-7-33(35)39(27-47-15-17-51-18-16-47,31-5-2-6-32(40)21-31)30-9-13-46(14-10-30)24-38(42)25-48(26-38)36-20-29(23-45-11-4-12-45)28(22-43)19-34(36)41/h2,5-6,19-21,30,33,35H,3-4,7-18,23-27H2,1H3,(H,44,49)/t33-,35-,39-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-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-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate has a molecular weight of 708.87 g/mol, XLogP of 5.08, 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-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).