6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile

C21H23FN4O — CID 145425953

IUPAC6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESCC(C)c1ccc(CC(=O)CC2CCN(c3ccc(C#N)nn3)C2)cc1F
InChIInChI=1S/C21H23FN4O/c1-14(2)19-5-3-15(11-20(19)22)9-18(27)10-16-7-8-26(13-16)21-6-4-17(12-23)24-25-21/h3-6,11,14,16H,7-10,13H2,1-2H3
InChIKeyHJUOQALVRXZJTI-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.64
Rot. Bonds6

About 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile

6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 145425953) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
PubChem CID145425953
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESCC(C)c1ccc(CC(=O)CC2CCN(c3ccc(C#N)nn3)C2)cc1F
InChIInChI=1S/C21H23FN4O/c1-14(2)19-5-3-15(11-20(19)22)9-18(27)10-16-7-8-26(13-16)21-6-4-17(12-23)24-25-21/h3-6,11,14,16H,7-10,13H2,1-2H3
InChIKeyHJUOQALVRXZJTI-UHFFFAOYSA-N
XLogP3.64
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile (CID 145425953) is 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile is CC(C)c1ccc(CC(=O)CC2CCN(c3ccc(C#N)nn3)C2)cc1F.
What is the InChIKey of 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is HJUOQALVRXZJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-14(2)19-5-3-15(11-20(19)22)9-18(27)10-16-7-8-26(13-16)21-6-4-17(12-23)24-25-21/h3-6,11,14,16H,7-10,13H2,1-2H3.
What are the key properties of 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile?
6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 366.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 145425953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).