5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C36H35ClFN5O — CID 145431473

About 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145431473) has the molecular formula C36H35ClFN5O and a molecular weight of 608.16 g/mol. Its IUPAC name is 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145431473
• Molecular Formula: C36H35ClFN5O
• Molecular Weight: 608.16 g/mol
• Exact Mass: 607.25
• IUPAC Name: 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(C)/C(CNCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)=C(/C)N
• InChI: InChI=1S/C36H35ClFN5O/c1-22(40)33(23(2)41)20-43-19-28-14-34(37)27(15-36(28)44-21-25-12-24(16-39)17-42-18-25)13-26-10-11-31-29(26)7-5-8-30(31)32-6-3-4-9-35(32)38/h3-9,12,14-15,17-18,26,40,43H,10-11,13,19-21,41H2,1-2H3/b33-23-,40-22+/t26-/m1/s1
• InChIKey: PZANAFLBSBXURF-WGCZLZOUSA-N
• XLogP: 7.63
• TPSA: 107.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.16
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 145431473) is 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is [H]/N=C(C)/C(CNCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)=C(/C)N.

What is the InChIKey of 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is PZANAFLBSBXURF-WGCZLZOUSA-N. The full InChI is InChI=1S/C36H35ClFN5O/c1-22(40)33(23(2)41)20-43-19-28-14-34(37)27(15-36(28)44-21-25-12-24(16-39)17-42-18-25)13-26-10-11-31-29(26)7-5-8-30(31)32-6-3-4-9-35(32)38/h3-9,12,14-15,17-18,26,40,43H,10-11,13,19-21,41H2,1-2H3/b33-23-,40-22+/t26-/m1/s1.

What are the key properties of 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 608.16 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[[(Z)-3-amino-2-ethanimidoylbut-2-enyl]amino]methyl]-4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145431473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).