2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide

C21H24FN5O3 — CID 92639759

IUPAC2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc([C@@H]2CCCCN2C(=O)CCC(N)=O)ncc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O3/c1-13-16(21(30)26-15-7-5-14(22)6-8-15)12-24-20(25-13)17-4-2-3-11-27(17)19(29)10-9-18(23)28/h5-8,12,17H,2-4,9-11H2,1H3,(H2,23,28)(H,26,30)/t17-/m0/s1
InChIKeyXVKVFTRCWROQIY-KRWDZBQOSA-N
MW413.45 g/mol
LogP2.50
Rot. Bonds6

About 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide

2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 92639759) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID92639759
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc([C@@H]2CCCCN2C(=O)CCC(N)=O)ncc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O3/c1-13-16(21(30)26-15-7-5-14(22)6-8-15)12-24-20(25-13)17-4-2-3-11-27(17)19(29)10-9-18(23)28/h5-8,12,17H,2-4,9-11H2,1H3,(H2,23,28)(H,26,30)/t17-/m0/s1
InChIKeyXVKVFTRCWROQIY-KRWDZBQOSA-N
XLogP2.50
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-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

2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637297
N-(4-fluorophenyl)-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92637215
2-[1-(1-ethylpyrazole-3-carbonyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110084594
4-methyl-N-phenyl-2-[(2R)-1-(3-phenylpropanoyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92637317
2-[(2R)-1-[2-(3,4-dimethylphenyl)acetyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 92637216
2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637333
2-[1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 110247652
2-[1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110076054
2-(1-benzoylpyrrolidin-2-yl)-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110247451
4-methyl-2-[1-[3-(2-oxo-1-pyridinyl)propanoyl]piperidin-2-yl]-N-phenylpyrimidine-5-carboxamide
CID 110084560
N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide
CID 92637091
2-[(2R)-1-(2-acetamidoacetyl)piperidin-2-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 92636569

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide (CID 92639759) is 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide is Cc1nc([C@@H]2CCCCN2C(=O)CCC(N)=O)ncc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is XVKVFTRCWROQIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-13-16(21(30)26-15-7-5-14(22)6-8-15)12-24-20(25-13)17-4-2-3-11-27(17)19(29)10-9-18(23)28/h5-8,12,17H,2-4,9-11H2,1H3,(H2,23,28)(H,26,30)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide?
2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 92639759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).