3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

C23H21FN6O — CID 130356636

IUPAC3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4cccnc4)ccc32)C1
InChIInChI=1S/C23H21FN6O/c24-23(7-11-28(15-23)16-25)22(31)29-10-6-19-12-18(3-4-20(19)29)21-5-9-27-30(21)14-17-2-1-8-26-13-17/h1-5,8-9,12-13H,6-7,10-11,14-15H2
InChIKeyZIEQVGRUTVPYFA-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.78
Rot. Bonds4

About 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 130356636) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID130356636
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4cccnc4)ccc32)C1
InChIInChI=1S/C23H21FN6O/c24-23(7-11-28(15-23)16-25)22(31)29-10-6-19-12-18(3-4-20(19)29)21-5-9-27-30(21)14-17-2-1-8-26-13-17/h1-5,8-9,12-13H,6-7,10-11,14-15H2
InChIKeyZIEQVGRUTVPYFA-UHFFFAOYSA-N
XLogP2.78
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 130356636) is 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is N#CN1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4cccnc4)ccc32)C1.
What is the InChIKey of 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is ZIEQVGRUTVPYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c24-23(7-11-28(15-23)16-25)22(31)29-10-6-19-12-18(3-4-20(19)29)21-5-9-27-30(21)14-17-2-1-8-26-13-17/h1-5,8-9,12-13H,6-7,10-11,14-15H2.
What are the key properties of 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 416.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[5-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130356636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).