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

C39H52F2N6O3 — CID 166842923

About methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]azetidin-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]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate (PubChem CID 166842923) has the molecular formula C39H52F2N6O3 and a molecular weight of 690.88 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]azetidin-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]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
• PubChem CID: 166842923
• Molecular Formula: C39H52F2N6O3
• Molecular Weight: 690.88 g/mol
• Exact Mass: 690.41
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]azetidin-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(CC2CN(c3cc(CN4CCC4)c(C#N)cc3F)C2)CC1
• InChI: InChI=1S/C39H52F2N6O3/c1-49-38(48)43-36-8-3-7-34(36)39(27-46-15-17-50-18-16-46,32-5-2-6-33(40)21-32)31-9-13-45(14-10-31)23-28-24-47(25-28)37-20-30(26-44-11-4-12-44)29(22-42)19-35(37)41/h2,5-6,19-21,28,31,34,36H,3-4,7-18,23-27H2,1H3,(H,43,48)/t34-,36-,39-/m0/s1
• InChIKey: DRZBTTFCTFSRQT-CULLGKERSA-N
• XLogP: 4.99
• 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	690.88
LogP ≤ 5	4.99
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]azetidin-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]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate (CID 166842923) is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]azetidin-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]azetidin-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]azetidin-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(CC2CN(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]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate?

The InChIKey is DRZBTTFCTFSRQT-CULLGKERSA-N. The full InChI is InChI=1S/C39H52F2N6O3/c1-49-38(48)43-36-8-3-7-34(36)39(27-46-15-17-50-18-16-46,32-5-2-6-33(40)21-32)31-9-13-45(14-10-31)23-28-24-47(25-28)37-20-30(26-44-11-4-12-44)29(22-42)19-35(37)41/h2,5-6,19-21,28,31,34,36H,3-4,7-18,23-27H2,1H3,(H,43,48)/t34-,36-,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]azetidin-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]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate has a molecular weight of 690.88 g/mol, XLogP of 4.99, 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]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).