5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile

C28H24FN7S — CID 166917430

IUPAC5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile
SMILESCn1ncc(SN2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C#N)C2)n1
InChIInChI=1S/C28H24FN7S/c1-34-31-18-27(33-34)37-35-12-11-28(19-35,15-20-5-3-2-4-6-20)25-13-22-17-32-36(26(22)14-21(25)16-30)24-9-7-23(29)8-10-24/h2-10,13-14,17-18H,11-12,15,19H2,1H3
InChIKeyNXCGRCCYAMRAAO-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.06
Rot. Bonds6

About 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile

5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile (PubChem CID 166917430) has the molecular formula C28H24FN7S and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile.

Molecular Properties

Compound Name5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile
PubChem CID166917430
Molecular FormulaC28H24FN7S
Molecular Weight509.61 g/mol
Exact Mass509.18
IUPAC Name5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile
SMILESCn1ncc(SN2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C#N)C2)n1
InChIInChI=1S/C28H24FN7S/c1-34-31-18-27(33-34)37-35-12-11-28(19-35,15-20-5-3-2-4-6-20)25-13-22-17-32-36(26(22)14-21(25)16-30)24-9-7-23(29)8-10-24/h2-10,13-14,17-18H,11-12,15,19H2,1H3
InChIKeyNXCGRCCYAMRAAO-UHFFFAOYSA-N
XLogP5.06
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile?
The IUPAC name of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile (CID 166917430) is 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile.
What is the SMILES notation for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile?
The canonical SMILES for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile is Cn1ncc(SN2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C#N)C2)n1.
What is the InChIKey of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile?
The InChIKey is NXCGRCCYAMRAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7S/c1-34-31-18-27(33-34)37-35-12-11-28(19-35,15-20-5-3-2-4-6-20)25-13-22-17-32-36(26(22)14-21(25)16-30)24-9-7-23(29)8-10-24/h2-10,13-14,17-18H,11-12,15,19H2,1H3.
What are the key properties of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile?
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile has a molecular weight of 509.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile is sourced from PubChem (CID 166917430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).