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

C40H37BF2N4O2 — CID 90400936

IUPAC6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole
SMILESCC1(C)OB(c2cc3c(-c4ccnc(N5CC(F)C5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)OC1(C)C
InChIInChI=1S/C40H37BF2N4O2/c1-38(2)39(3,4)49-41(48-38)33-23-32-35(24-34(33)43)47(45-37(32)27-20-21-44-36(22-27)46-25-31(42)26-46)40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-24,31H,25-26H2,1-4H3
InChIKeySIJLFJDDOYTUIT-UHFFFAOYSA-N
MW654.57 g/mol
LogP7.53
Rot. Bonds7

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

6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole (PubChem CID 90400936) has the molecular formula C40H37BF2N4O2 and a molecular weight of 654.57 g/mol. Its IUPAC name is 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole.

Molecular Properties

Compound Name6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole
PubChem CID90400936
Molecular FormulaC40H37BF2N4O2
Molecular Weight654.57 g/mol
Exact Mass654.30
IUPAC Name6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole
SMILESCC1(C)OB(c2cc3c(-c4ccnc(N5CC(F)C5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)OC1(C)C
InChIInChI=1S/C40H37BF2N4O2/c1-38(2)39(3,4)49-41(48-38)33-23-32-35(24-34(33)43)47(45-37(32)27-20-21-44-36(22-27)46-25-31(42)26-46)40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-24,31H,25-26H2,1-4H3
InChIKeySIJLFJDDOYTUIT-UHFFFAOYSA-N
XLogP7.53
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.57
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole?
The IUPAC name of 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole (CID 90400936) is 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole.
What is the SMILES notation for 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole?
The canonical SMILES for 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole is CC1(C)OB(c2cc3c(-c4ccnc(N5CC(F)C5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)OC1(C)C.
What is the InChIKey of 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole?
The InChIKey is SIJLFJDDOYTUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37BF2N4O2/c1-38(2)39(3,4)49-41(48-38)33-23-32-35(24-34(33)43)47(45-37(32)27-20-21-44-36(22-27)46-25-31(42)26-46)40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-24,31H,25-26H2,1-4H3.
What are the key properties of 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole?
6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole has a molecular weight of 654.57 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole is sourced from PubChem (CID 90400936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).