methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C38H47FN6O3 — CID 163603973

About methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 163603973) has the molecular formula C38H47FN6O3 and a molecular weight of 654.83 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• PubChem CID: 163603973
• Molecular Formula: C38H47FN6O3
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.37
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• SMILES: COC(=O)C[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(Oc4cn[nH]c4)c3)C2)CC1
• InChI: InChI=1S/C38H47FN6O3/c1-47-37(46)17-28-5-2-8-35(28)38(26-44-13-4-14-44,31-6-3-7-32(39)18-31)30-11-15-43(16-12-30)23-27-24-45(25-27)33-10-9-29(20-40)36(19-33)48-34-21-41-42-22-34/h3,6-7,9-10,18-19,21-22,27-28,30,35H,2,4-5,8,11-17,23-26H2,1H3,(H,41,42)/t28-,35+,38+/m1/s1
• InChIKey: HADYIPJNBRMKHI-VAHICNITSA-N
• XLogP: 5.98
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 163603973) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is COC(=O)C[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(Oc4cn[nH]c4)c3)C2)CC1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The InChIKey is HADYIPJNBRMKHI-VAHICNITSA-N. The full InChI is InChI=1S/C38H47FN6O3/c1-47-37(46)17-28-5-2-8-35(28)38(26-44-13-4-14-44,31-6-3-7-32(39)18-31)30-11-15-43(16-12-30)23-27-24-45(25-27)33-10-9-29(20-40)36(19-33)48-34-21-41-42-22-34/h3,6-7,9-10,18-19,21-22,27-28,30,35H,2,4-5,8,11-17,23-26H2,1H3,(H,41,42)/t28-,35+,38+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 654.83 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 163603973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).