4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

C41H40BFN4O3 — CID 90400747

IUPAC4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2cc3c(-c4ccnc(N5CCOCC5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)OC1(C)C
InChIInChI=1S/C41H40BFN4O3/c1-39(2)40(3,4)50-42(49-39)34-27-33-36(28-35(34)43)47(45-38(33)29-20-21-44-37(26-29)46-22-24-48-25-23-46)41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28H,22-25H2,1-4H3
InChIKeyYDLQZJPPEJGXHL-UHFFFAOYSA-N
MW666.61 g/mol
LogP7.21
Rot. Bonds7

About 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 90400747) has the molecular formula C41H40BFN4O3 and a molecular weight of 666.61 g/mol. Its IUPAC name is 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
PubChem CID90400747
Molecular FormulaC41H40BFN4O3
Molecular Weight666.61 g/mol
Exact Mass666.32
IUPAC Name4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2cc3c(-c4ccnc(N5CCOCC5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)OC1(C)C
InChIInChI=1S/C41H40BFN4O3/c1-39(2)40(3,4)50-42(49-39)34-27-33-36(28-35(34)43)47(45-38(33)29-20-21-44-37(26-29)46-22-24-48-25-23-46)41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28H,22-25H2,1-4H3
InChIKeyYDLQZJPPEJGXHL-UHFFFAOYSA-N
XLogP7.21
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.61
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 90400747) is 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is CC1(C)OB(c2cc3c(-c4ccnc(N5CCOCC5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)OC1(C)C.
What is the InChIKey of 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is YDLQZJPPEJGXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40BFN4O3/c1-39(2)40(3,4)50-42(49-39)34-27-33-36(28-35(34)43)47(45-38(33)29-20-21-44-37(26-29)46-22-24-48-25-23-46)41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28H,22-25H2,1-4H3.
What are the key properties of 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 666.61 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 90400747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).