4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine

C29H27FN6O — CID 155966486

IUPAC4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine
SMILESFc1cc(-n2nc(-c3cccc(COc4ccccc4)c3)nc2Cc2ccn(C3CCCC3)n2)ccn1
InChIInChI=1S/C29H27FN6O/c30-27-19-25(13-15-31-27)36-28(18-23-14-16-35(33-23)24-9-4-5-10-24)32-29(34-36)22-8-6-7-21(17-22)20-37-26-11-2-1-3-12-26/h1-3,6-8,11-17,19,24H,4-5,9-10,18,20H2
InChIKeyLGSIFFCCHYUCKT-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.95
Rot. Bonds8

About 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine

4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine (PubChem CID 155966486) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine.

Molecular Properties

Compound Name4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine
PubChem CID155966486
Molecular FormulaC29H27FN6O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC Name4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine
SMILESFc1cc(-n2nc(-c3cccc(COc4ccccc4)c3)nc2Cc2ccn(C3CCCC3)n2)ccn1
InChIInChI=1S/C29H27FN6O/c30-27-19-25(13-15-31-27)36-28(18-23-14-16-35(33-23)24-9-4-5-10-24)32-29(34-36)22-8-6-7-21(17-22)20-37-26-11-2-1-3-12-26/h1-3,6-8,11-17,19,24H,4-5,9-10,18,20H2
InChIKeyLGSIFFCCHYUCKT-UHFFFAOYSA-N
XLogP5.95
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine?
The IUPAC name of 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine (CID 155966486) is 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine.
What is the SMILES notation for 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine?
The canonical SMILES for 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine is Fc1cc(-n2nc(-c3cccc(COc4ccccc4)c3)nc2Cc2ccn(C3CCCC3)n2)ccn1.
What is the InChIKey of 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine?
The InChIKey is LGSIFFCCHYUCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O/c30-27-19-25(13-15-31-27)36-28(18-23-14-16-35(33-23)24-9-4-5-10-24)32-29(34-36)22-8-6-7-21(17-22)20-37-26-11-2-1-3-12-26/h1-3,6-8,11-17,19,24H,4-5,9-10,18,20H2.
What are the key properties of 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine?
4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine has a molecular weight of 494.57 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1-cyclopentylpyrazol-3-yl)methyl]-3-[3-(phenoxymethyl)phenyl]-1,2,4-triazol-1-yl]-2-fluoropyridine is sourced from PubChem (CID 155966486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).