5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile

C33H29ClFN3O6 — CID 134165189

About 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134165189) has the molecular formula C33H29ClFN3O6 and a molecular weight of 618.06 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134165189
• Molecular Formula: C33H29ClFN3O6
• Molecular Weight: 618.06 g/mol
• Exact Mass: 617.17
• IUPAC Name: 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cc6c(cc5F)OCCO6)cccc43)c(Cl)cc2CN[C@H](O)CO)c1
• InChI: InChI=1S/C33H29ClFN3O6/c34-26-9-21(16-38-33(40)17-39)29(43-18-20-8-19(13-36)14-37-15-20)12-30(26)44-28-5-4-23-22(2-1-3-24(23)28)25-10-31-32(11-27(25)35)42-7-6-41-31/h1-3,8-12,14-15,28,33,38-40H,4-7,16-18H2/t28-,33+/m0/s1
• InChIKey: XOHPBXOTMDWYIJ-QPQHGXMVSA-N
• XLogP: 5.23
• TPSA: 126.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.06
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 134165189) is 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cc6c(cc5F)OCCO6)cccc43)c(Cl)cc2CN[C@H](O)CO)c1.

What is the InChIKey of 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is XOHPBXOTMDWYIJ-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H29ClFN3O6/c34-26-9-21(16-38-33(40)17-39)29(43-18-20-8-19(13-36)14-37-15-20)12-30(26)44-28-5-4-23-22(2-1-3-24(23)28)25-10-31-32(11-27(25)35)42-7-6-41-31/h1-3,8-12,14-15,28,33,38-40H,4-7,16-18H2/t28-,33+/m0/s1.

What are the key properties of 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 618.06 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134165189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).