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

C34H25BrF2N4 — CID 90400728

IUPAC5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole
SMILESFc1cc2c(cc1Br)c(-c1ccnc(N3CC(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25BrF2N4/c35-29-19-28-31(20-30(29)37)41(39-33(28)23-16-17-38-32(18-23)40-21-27(36)22-40)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-20,27H,21-22H2
InChIKeyGVARGMMQDJKUSF-UHFFFAOYSA-N
MW607.50 g/mol
LogP8.00
Rot. Bonds6

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

5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole (PubChem CID 90400728) has the molecular formula C34H25BrF2N4 and a molecular weight of 607.50 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole
PubChem CID90400728
Molecular FormulaC34H25BrF2N4
Molecular Weight607.50 g/mol
Exact Mass606.12
IUPAC Name5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole
SMILESFc1cc2c(cc1Br)c(-c1ccnc(N3CC(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25BrF2N4/c35-29-19-28-31(20-30(29)37)41(39-33(28)23-16-17-38-32(18-23)40-21-27(36)22-40)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-20,27H,21-22H2
InChIKeyGVARGMMQDJKUSF-UHFFFAOYSA-N
XLogP8.00
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole?
The IUPAC name of 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole (CID 90400728) is 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole.
What is the SMILES notation for 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole?
The canonical SMILES for 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole is Fc1cc2c(cc1Br)c(-c1ccnc(N3CC(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole?
The InChIKey is GVARGMMQDJKUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BrF2N4/c35-29-19-28-31(20-30(29)37)41(39-33(28)23-16-17-38-32(18-23)40-21-27(36)22-40)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-20,27H,21-22H2.
What are the key properties of 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole?
5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole has a molecular weight of 607.50 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole is sourced from PubChem (CID 90400728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).