3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole

C35H26F3N3 — CID 151212964

IUPAC3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole
SMILESFC(F)(F)C1(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)ccn2)CC1
InChIInChI=1S/C35H26F3N3/c36-35(37,38)33(21-22-33)31-24-25(20-23-39-31)32-29-18-10-11-19-30(29)41(40-32)34(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-20,23-24H,21-22H2
InChIKeyNKQTWHKPDMPXCJ-UHFFFAOYSA-N
MW545.61 g/mol
LogP8.53
Rot. Bonds6

About 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole

3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole (PubChem CID 151212964) has the molecular formula C35H26F3N3 and a molecular weight of 545.61 g/mol. Its IUPAC name is 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole.

Molecular Properties

Compound Name3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole
PubChem CID151212964
Molecular FormulaC35H26F3N3
Molecular Weight545.61 g/mol
Exact Mass545.21
IUPAC Name3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole
SMILESFC(F)(F)C1(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)ccn2)CC1
InChIInChI=1S/C35H26F3N3/c36-35(37,38)33(21-22-33)31-24-25(20-23-39-31)32-29-18-10-11-19-30(29)41(40-32)34(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-20,23-24H,21-22H2
InChIKeyNKQTWHKPDMPXCJ-UHFFFAOYSA-N
XLogP8.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole?
The IUPAC name of 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole (CID 151212964) is 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole.
What is the SMILES notation for 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole?
The canonical SMILES for 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole is FC(F)(F)C1(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)ccn2)CC1.
What is the InChIKey of 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole?
The InChIKey is NKQTWHKPDMPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N3/c36-35(37,38)33(21-22-33)31-24-25(20-23-39-31)32-29-18-10-11-19-30(29)41(40-32)34(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-20,23-24H,21-22H2.
What are the key properties of 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole?
3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole has a molecular weight of 545.61 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole is sourced from PubChem (CID 151212964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).