1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

C22H21FN4O — CID 168965621

IUPAC1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)cc2-c2ccn(C)n2)C1
InChIInChI=1S/C22H21FN4O/c1-3-22(28)27-11-8-16(14-27)19-13-24-21(15-4-6-17(23)7-5-15)12-18(19)20-9-10-26(2)25-20/h3-7,9-10,12-13,16H,1,8,11,14H2,2H3
InChIKeyTVXNGTPXXPUBEV-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.79
Rot. Bonds4

About 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168965621) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID168965621
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)cc2-c2ccn(C)n2)C1
InChIInChI=1S/C22H21FN4O/c1-3-22(28)27-11-8-16(14-27)19-13-24-21(15-4-6-17(23)7-5-15)12-18(19)20-9-10-26(2)25-20/h3-7,9-10,12-13,16H,1,8,11,14H2,2H3
InChIKeyTVXNGTPXXPUBEV-UHFFFAOYSA-N
XLogP3.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 168965621) is 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)cc2-c2ccn(C)n2)C1.
What is the InChIKey of 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is TVXNGTPXXPUBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-3-22(28)27-11-8-16(14-27)19-13-24-21(15-4-6-17(23)7-5-15)12-18(19)20-9-10-26(2)25-20/h3-7,9-10,12-13,16H,1,8,11,14H2,2H3.
What are the key properties of 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 376.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168965621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).