2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C23H26F2N4O3 — CID 92637446

IUPAC2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCc1nc([C@@H]2CCCN2C(=O)COc2ccc(F)cc2F)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C23H26F2N4O3/c1-15-17(23(31)28-9-3-2-4-10-28)13-26-22(27-15)19-6-5-11-29(19)21(30)14-32-20-8-7-16(24)12-18(20)25/h7-8,12-13,19H,2-6,9-11,14H2,1H3/t19-/m0/s1
InChIKeyUIJPKHDFBPLPGB-IBGZPJMESA-N
MW444.48 g/mol
LogP3.43
Rot. Bonds5

About 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92637446) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID92637446
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCc1nc([C@@H]2CCCN2C(=O)COc2ccc(F)cc2F)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C23H26F2N4O3/c1-15-17(23(31)28-9-3-2-4-10-28)13-26-22(27-15)19-6-5-11-29(19)21(30)14-32-20-8-7-16(24)12-18(20)25/h7-8,12-13,19H,2-6,9-11,14H2,1H3/t19-/m0/s1
InChIKeyUIJPKHDFBPLPGB-IBGZPJMESA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone 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-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 92637353
4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 92637374
2-methoxy-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110247862
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872
3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637367
(5-fluoro-1H-indol-2-yl)-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92639956
2-(2,4-difluorophenoxy)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
CID 97131335
1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone
CID 110247577
2-(2-methoxyphenoxy)-1-[2-[2-methyl-5-(piperidine-1-carbonyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110248302
[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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92637446) is 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is Cc1nc([C@@H]2CCCN2C(=O)COc2ccc(F)cc2F)ncc1C(=O)N1CCCCC1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is UIJPKHDFBPLPGB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-15-17(23(31)28-9-3-2-4-10-28)13-26-22(27-15)19-6-5-11-29(19)21(30)14-32-20-8-7-16(24)12-18(20)25/h7-8,12-13,19H,2-6,9-11,14H2,1H3/t19-/m0/s1.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 444.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92637446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).