4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one

C24H29FN4O3 — CID 92637374

IUPAC4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1nc([C@@H]2CCCN2C(=O)CCCOc2ccccc2F)ncc1C(=O)N1CCCC1
InChIInChI=1S/C24H29FN4O3/c1-17-18(24(31)28-12-4-5-13-28)16-26-23(27-17)20-9-6-14-29(20)22(30)11-7-15-32-21-10-3-2-8-19(21)25/h2-3,8,10,16,20H,4-7,9,11-15H2,1H3/t20-/m0/s1
InChIKeyUQZSPESJJLKZRL-FQEVSTJZSA-N
MW440.52 g/mol
LogP3.68
Rot. Bonds7

About 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one

4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 92637374) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID92637374
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1nc([C@@H]2CCCN2C(=O)CCCOc2ccccc2F)ncc1C(=O)N1CCCC1
InChIInChI=1S/C24H29FN4O3/c1-17-18(24(31)28-12-4-5-13-28)16-26-23(27-17)20-9-6-14-29(20)22(30)11-7-15-32-21-10-3-2-8-19(21)25/h2-3,8,10,16,20H,4-7,9,11-15H2,1H3/t20-/m0/s1
InChIKeyUQZSPESJJLKZRL-FQEVSTJZSA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-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

Related Compounds

2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92637446
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637367
1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 92637353
2-methoxy-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110247862
1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone
CID 110247577
4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one
CID 60554330
[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110248963
(4-fluorophenyl)-[(2R)-2-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92636277
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one (CID 92637374) is 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one is Cc1nc([C@@H]2CCCN2C(=O)CCCOc2ccccc2F)ncc1C(=O)N1CCCC1.
What is the InChIKey of 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is UQZSPESJJLKZRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-17-18(24(31)28-12-4-5-13-28)16-26-23(27-17)20-9-6-14-29(20)22(30)11-7-15-32-21-10-3-2-8-19(21)25/h2-3,8,10,16,20H,4-7,9,11-15H2,1H3/t20-/m0/s1.
What are the key properties of 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 440.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 92637374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).