3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole

C35H26FN5 — CID 90401097

IUPAC3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole
SMILESCn1cc(-c2ccc3c(c2)c(-c2ccnc(F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C35H26FN5/c1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,1H3
InChIKeyNPDOXDPAWZYIRD-UHFFFAOYSA-N
MW535.63 g/mol
LogP7.48
Rot. Bonds6

About 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole

3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole (PubChem CID 90401097) has the molecular formula C35H26FN5 and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole
PubChem CID90401097
Molecular FormulaC35H26FN5
Molecular Weight535.63 g/mol
Exact Mass535.22
IUPAC Name3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole
SMILESCn1cc(-c2ccc3c(c2)c(-c2ccnc(F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C35H26FN5/c1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,1H3
InChIKeyNPDOXDPAWZYIRD-UHFFFAOYSA-N
XLogP7.48
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole (CID 90401097) is 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole is Cn1cc(-c2ccc3c(c2)c(-c2ccnc(F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole?
The InChIKey is NPDOXDPAWZYIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN5/c1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,1H3.
What are the key properties of 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole?
3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole has a molecular weight of 535.63 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole is sourced from PubChem (CID 90401097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).