5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile

C36H35Cl2FN4O3 — CID 166686163

About 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 166686163) has the molecular formula C36H35Cl2FN4O3 and a molecular weight of 661.61 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 166686163
• Molecular Formula: C36H35Cl2FN4O3
• Molecular Weight: 661.61 g/mol
• Exact Mass: 660.21
• IUPAC Name: 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC[C@@H](F)C6)c5Cl)cccc43)c(Cl)cc2CN)c1
• InChI: InChI=1S/C36H35Cl2FN4O3/c37-31-15-25(18-41)34(45-22-24-14-23(17-40)19-42-20-24)16-35(31)46-32-9-8-28-27(4-1-5-29(28)32)30-6-2-7-33(36(30)38)44-13-3-11-43-12-10-26(39)21-43/h1-2,4-7,14-16,19-20,26,32H,3,8-13,18,21-22,41H2/t26-,32+/m1/s1
• InChIKey: JNHCGILYFKCWFU-DICHSLLOSA-N
• XLogP: 7.84
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 166686163) is 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC[C@@H](F)C6)c5Cl)cccc43)c(Cl)cc2CN)c1.

What is the InChIKey of 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is JNHCGILYFKCWFU-DICHSLLOSA-N. The full InChI is InChI=1S/C36H35Cl2FN4O3/c37-31-15-25(18-41)34(45-22-24-14-23(17-40)19-42-20-24)16-35(31)46-32-9-8-28-27(4-1-5-29(28)32)30-6-2-7-33(36(30)38)44-13-3-11-43-12-10-26(39)21-43/h1-2,4-7,14-16,19-20,26,32H,3,8-13,18,21-22,41H2/t26-,32+/m1/s1.

What are the key properties of 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 661.61 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(aminomethyl)-4-chloro-5-[[(1S)-4-[2-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166686163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).