[4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid

C37H32BClFN3O5 — CID 140831873

About [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid

[4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid (PubChem CID 140831873) has the molecular formula C37H32BClFN3O5 and a molecular weight of 663.94 g/mol. Its IUPAC name is [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid
• PubChem CID: 140831873
• Molecular Formula: C37H32BClFN3O5
• Molecular Weight: 663.94 g/mol
• Exact Mass: 663.21
• IUPAC Name: [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid
• SMILES: COc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CNCc3ccc(B(O)O)cc3)cc2Cl)c1F
• InChI: InChI=1S/C37H32BClFN3O5/c1-46-34-7-3-6-31(37(34)40)28-4-2-5-30-29(28)12-13-33(30)48-36-16-35(47-22-25-14-24(17-41)19-42-20-25)26(15-32(36)39)21-43-18-23-8-10-27(11-9-23)38(44)45/h2-11,14-16,19-20,33,43-45H,12-13,18,21-22H2,1H3/t33-/m0/s1
• InChIKey: DEGALXGWCYIGGC-XIFFEERXSA-N
• XLogP: 6.04
• TPSA: 116.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.94
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid?

The IUPAC name of [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid (CID 140831873) is [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid.

What is the SMILES notation for [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid?

The canonical SMILES for [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid is COc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CNCc3ccc(B(O)O)cc3)cc2Cl)c1F.

What is the InChIKey of [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid?

The InChIKey is DEGALXGWCYIGGC-XIFFEERXSA-N. The full InChI is InChI=1S/C37H32BClFN3O5/c1-46-34-7-3-6-31(37(34)40)28-4-2-5-30-29(28)12-13-33(30)48-36-16-35(47-22-25-14-24(17-41)19-42-20-25)26(15-32(36)39)21-43-18-23-8-10-27(11-9-23)38(44)45/h2-11,14-16,19-20,33,43-45H,12-13,18,21-22H2,1H3/t33-/m0/s1.

What are the key properties of [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid?

[4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid has a molecular weight of 663.94 g/mol, XLogP of 6.04, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140831873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).