5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole

C31H25FN6O — CID 170648896

IUPAC5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole
SMILESFc1ncccc1-c1ccc2c(c1)c(-c1cn(-c3ccc(-c4ccccc4)cc3)nn1)nn2C1CCCCO1
InChIInChI=1S/C31H25FN6O/c32-31-25(9-6-17-33-31)23-13-16-28-26(19-23)30(35-38(28)29-10-4-5-18-39-29)27-20-37(36-34-27)24-14-11-22(12-15-24)21-7-2-1-3-8-21/h1-3,6-9,11-17,19-20,29H,4-5,10,18H2
InChIKeyGZTNKPXWFGWCED-UHFFFAOYSA-N
MW516.58 g/mol
LogP6.85
Rot. Bonds5

About 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole

5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole (PubChem CID 170648896) has the molecular formula C31H25FN6O and a molecular weight of 516.58 g/mol. Its IUPAC name is 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole.

Molecular Properties

Compound Name5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole
PubChem CID170648896
Molecular FormulaC31H25FN6O
Molecular Weight516.58 g/mol
Exact Mass516.21
IUPAC Name5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole
SMILESFc1ncccc1-c1ccc2c(c1)c(-c1cn(-c3ccc(-c4ccccc4)cc3)nn1)nn2C1CCCCO1
InChIInChI=1S/C31H25FN6O/c32-31-25(9-6-17-33-31)23-13-16-28-26(19-23)30(35-38(28)29-10-4-5-18-39-29)27-20-37(36-34-27)24-14-11-22(12-15-24)21-7-2-1-3-8-21/h1-3,6-9,11-17,19-20,29H,4-5,10,18H2
InChIKeyGZTNKPXWFGWCED-UHFFFAOYSA-N
XLogP6.85
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
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1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
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1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
US9725449, Example 29
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US10174024, Example 72
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US10174024, Example 71
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US10683290, Example 25
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US10174024, Example 65
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1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)indole
CID 71508683
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-(1-methylpyrazol-4-yl)triazolo[4,5-c]quinoline
CID 137634638

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole?
The IUPAC name of 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole (CID 170648896) is 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole.
What is the SMILES notation for 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole?
The canonical SMILES for 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole is Fc1ncccc1-c1ccc2c(c1)c(-c1cn(-c3ccc(-c4ccccc4)cc3)nn1)nn2C1CCCCO1.
What is the InChIKey of 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole?
The InChIKey is GZTNKPXWFGWCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O/c32-31-25(9-6-17-33-31)23-13-16-28-26(19-23)30(35-38(28)29-10-4-5-18-39-29)27-20-37(36-34-27)24-14-11-22(12-15-24)21-7-2-1-3-8-21/h1-3,6-9,11-17,19-20,29H,4-5,10,18H2.
What are the key properties of 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole?
5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole has a molecular weight of 516.58 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-[1-(4-phenylphenyl)triazol-4-yl]indazole is sourced from PubChem (CID 170648896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).