5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C34H31ClFN3O3 — CID 145431330

About 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145431330) has the molecular formula C34H31ClFN3O3 and a molecular weight of 584.09 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145431330
• Molecular Formula: C34H31ClFN3O3
• Molecular Weight: 584.09 g/mol
• Exact Mass: 583.20
• IUPAC Name: 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(OC3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC2CCOCC2)c1
• InChI: InChI=1S/C34H31ClFN3O3/c35-30-15-24(20-39-25-10-12-40-13-11-25)33(41-21-23-14-22(17-37)18-38-19-23)16-34(30)42-32-9-8-27-26(5-3-6-29(27)32)28-4-1-2-7-31(28)36/h1-7,14-16,18-19,25,32,39H,8-13,20-21H2
• InChIKey: MYWULALXSDRQOM-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 76.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 145431330) is 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(OC3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC2CCOCC2)c1.

What is the InChIKey of 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is MYWULALXSDRQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN3O3/c35-30-15-24(20-39-25-10-12-40-13-11-25)33(41-21-23-14-22(17-37)18-38-19-23)16-34(30)42-32-9-8-27-26(5-3-6-29(27)32)28-4-1-2-7-31(28)36/h1-7,14-16,18-19,25,32,39H,8-13,20-21H2.

What are the key properties of 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 584.09 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145431330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).