(2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide

C28H38FN5O3 — CID 90018430

IUPAC(2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2cnc(-c3ccc(C(=O)NC(=O)[C@@H]4CCCN4)cc3)nc2)CC1
InChIInChI=1S/C28H38FN5O3/c1-3-28(29,4-2)19-34-14-11-20(12-15-34)18-37-23-16-31-25(32-17-23)21-7-9-22(10-8-21)26(35)33-27(36)24-6-5-13-30-24/h7-10,16-17,20,24,30H,3-6,11-15,18-19H2,1-2H3,(H,33,35,36)/t24-/m0/s1
InChIKeyXRBKCLJLTAIEHW-DEOSSOPVSA-N
MW511.64 g/mol
LogP3.77
Rot. Bonds10

About (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90018430) has the molecular formula C28H38FN5O3 and a molecular weight of 511.64 g/mol. Its IUPAC name is (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID90018430
Molecular FormulaC28H38FN5O3
Molecular Weight511.64 g/mol
Exact Mass511.30
IUPAC Name(2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2cnc(-c3ccc(C(=O)NC(=O)[C@@H]4CCCN4)cc3)nc2)CC1
InChIInChI=1S/C28H38FN5O3/c1-3-28(29,4-2)19-34-14-11-20(12-15-34)18-37-23-16-31-25(32-17-23)21-7-9-22(10-8-21)26(35)33-27(36)24-6-5-13-30-24/h7-10,16-17,20,24,30H,3-6,11-15,18-19H2,1-2H3,(H,33,35,36)/t24-/m0/s1
InChIKeyXRBKCLJLTAIEHW-DEOSSOPVSA-N
XLogP3.77
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide 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

(2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018487
(2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017268
(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 118109829
(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018385
(2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118110012
methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 138672786
[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90018763
1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol
CID 146229085
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90017646
(2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide
CID 20613025
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017668

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide (CID 90018430) is (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide is CCC(F)(CC)CN1CCC(COc2cnc(-c3ccc(C(=O)NC(=O)[C@@H]4CCCN4)cc3)nc2)CC1.
What is the InChIKey of (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is XRBKCLJLTAIEHW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38FN5O3/c1-3-28(29,4-2)19-34-14-11-20(12-15-34)18-37-23-16-31-25(32-17-23)21-7-9-22(10-8-21)26(35)33-27(36)24-6-5-13-30-24/h7-10,16-17,20,24,30H,3-6,11-15,18-19H2,1-2H3,(H,33,35,36)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90018430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).