5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole

C31H24F2N4 — CID 175335131

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccc(-c6ccccc6)cc5)c4c3)c2)C1
InChIInChI=1S/C31H24F2N4/c32-31(33)14-15-37(21-31)20-23-16-27(19-34-18-23)26-11-13-30-28(17-26)29(35-36-30)12-8-22-6-9-25(10-7-22)24-4-2-1-3-5-24/h1-7,9-11,13,16-19H,14-15,20-21H2,(H,35,36)
InChIKeySTFZEDWEEHFVCG-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.53
Rot. Bonds4

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole (PubChem CID 175335131) has the molecular formula C31H24F2N4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole
PubChem CID175335131
Molecular FormulaC31H24F2N4
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccc(-c6ccccc6)cc5)c4c3)c2)C1
InChIInChI=1S/C31H24F2N4/c32-31(33)14-15-37(21-31)20-23-16-27(19-34-18-23)26-11-13-30-28(17-26)29(35-36-30)12-8-22-6-9-25(10-7-22)24-4-2-1-3-5-24/h1-7,9-11,13,16-19H,14-15,20-21H2,(H,35,36)
InChIKeySTFZEDWEEHFVCG-UHFFFAOYSA-N
XLogP6.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole (CID 175335131) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole is FC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccc(-c6ccccc6)cc5)c4c3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole?
The InChIKey is STFZEDWEEHFVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4/c32-31(33)14-15-37(21-31)20-23-16-27(19-34-18-23)26-11-13-30-28(17-26)29(35-36-30)12-8-22-6-9-25(10-7-22)24-4-2-1-3-5-24/h1-7,9-11,13,16-19H,14-15,20-21H2,(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole has a molecular weight of 490.56 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole is sourced from PubChem (CID 175335131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).