3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one

C20H18F2N4O2 — CID 122515646

IUPAC3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(NC2CCN(c3ccc(-c4cn[nH]c4)cc3F)C2=O)cc1F
InChIInChI=1S/C20H18F2N4O2/c1-28-19-5-3-14(9-16(19)22)25-17-6-7-26(20(17)27)18-4-2-12(8-15(18)21)13-10-23-24-11-13/h2-5,8-11,17,25H,6-7H2,1H3,(H,23,24)
InChIKeyHQILDVSRPHTALC-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.58
Rot. Bonds5

About 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one

3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one (PubChem CID 122515646) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
PubChem CID122515646
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(NC2CCN(c3ccc(-c4cn[nH]c4)cc3F)C2=O)cc1F
InChIInChI=1S/C20H18F2N4O2/c1-28-19-5-3-14(9-16(19)22)25-17-6-7-26(20(17)27)18-4-2-12(8-15(18)21)13-10-23-24-11-13/h2-5,8-11,17,25H,6-7H2,1H3,(H,23,24)
InChIKeyHQILDVSRPHTALC-UHFFFAOYSA-N
XLogP3.58
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one (CID 122515646) is 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one is COc1ccc(NC2CCN(c3ccc(-c4cn[nH]c4)cc3F)C2=O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The InChIKey is HQILDVSRPHTALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-28-19-5-3-14(9-16(19)22)25-17-6-7-26(20(17)27)18-4-2-12(8-15(18)21)13-10-23-24-11-13/h2-5,8-11,17,25H,6-7H2,1H3,(H,23,24).
What are the key properties of 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one has a molecular weight of 384.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyanilino)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 122515646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).