tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C45H52BCl2N5O6 — CID 174024434

About tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 174024434) has the molecular formula C45H52BCl2N5O6 and a molecular weight of 840.66 g/mol. Its IUPAC name is tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 174024434
• Molecular Formula: C45H52BCl2N5O6
• Molecular Weight: 840.66 g/mol
• Exact Mass: 839.34
• IUPAC Name: tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: CC(C)(C)OCC(NCc1cc(Cl)c(Cn2ncc3c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H52BCl2N5O6/c1-42(2,3)56-27-37(41(54)57-43(4,5)6)51-23-30-18-36(47)31(19-39(30)55-26-29-17-28(20-49)21-50-22-29)25-53-38-16-12-13-32(34(38)24-52-53)33-14-11-15-35(40(33)48)46-58-44(7,8)45(9,10)59-46/h11-19,21-22,24,37,51H,23,25-27H2,1-10H3
• InChIKey: ZDGZLXDFMGYLPO-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 129.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.66
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 174024434) is tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OCC(NCc1cc(Cl)c(Cn2ncc3c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is ZDGZLXDFMGYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52BCl2N5O6/c1-42(2,3)56-27-37(41(54)57-43(4,5)6)51-23-30-18-36(47)31(19-39(30)55-26-29-17-28(20-49)21-50-22-29)25-53-38-16-12-13-32(34(38)24-52-53)33-14-11-15-35(40(33)48)46-58-44(7,8)45(9,10)59-46/h11-19,21-22,24,37,51H,23,25-27H2,1-10H3.

What are the key properties of tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 840.66 g/mol, XLogP of 8.82, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[5-chloro-4-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 174024434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).