methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate

C35H43F2N5O2 — CID 163883052

About methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate (PubChem CID 163883052) has the molecular formula C35H43F2N5O2 and a molecular weight of 603.76 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate
• PubChem CID: 163883052
• Molecular Formula: C35H43F2N5O2
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.34
• IUPAC Name: methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate
• SMILES: [C-]#[N+][C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1)[C@H]1CCC[C@@H]1CC(=O)OC
• InChI: InChI=1S/C35H43F2N5O2/c1-39-35(28-8-6-9-29(36)18-28,31-10-5-7-25(31)17-33(43)44-4)27-13-15-41(16-14-27)20-24-21-42(22-24)32-12-11-26(19-38)30(34(32)37)23-40(2)3/h6,8-9,11-12,18,24-25,27,31H,5,7,10,13-17,20-23H2,2-4H3/t25-,31+,35-/m1/s1
• InChIKey: PUYIHFPDVUKIBF-OPVGUIJKSA-N
• XLogP: 5.84
• TPSA: 64.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate (CID 163883052) is methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate is [C-]#[N+][C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1)[C@H]1CCC[C@@H]1CC(=O)OC.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate?

The InChIKey is PUYIHFPDVUKIBF-OPVGUIJKSA-N. The full InChI is InChI=1S/C35H43F2N5O2/c1-39-35(28-8-6-9-29(36)18-28,31-10-5-7-25(31)17-33(43)44-4)27-13-15-41(16-14-27)20-24-21-42(22-24)32-12-11-26(19-38)30(34(32)37)23-40(2)3/h6,8-9,11-12,18,24-25,27,31H,5,7,10,13-17,20-23H2,2-4H3/t25-,31+,35-/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate has a molecular weight of 603.76 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(S)-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-isocyanomethyl]cyclopentyl]acetate is sourced from PubChem (CID 163883052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).