2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide

C25H25FN4O3 — CID 110250622

IUPAC2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc(C2CCN(C(=O)Cc3ccccc3F)C2)nc1C
InChIInChI=1S/C25H25FN4O3/c1-16-19(25(32)29-21-9-5-6-10-22(21)33-2)14-27-24(28-16)18-11-12-30(15-18)23(31)13-17-7-3-4-8-20(17)26/h3-10,14,18H,11-13,15H2,1-2H3,(H,29,32)
InChIKeyZSFISCOCXMJDEE-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.74
Rot. Bonds6

About 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide

2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 110250622) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID110250622
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc(C2CCN(C(=O)Cc3ccccc3F)C2)nc1C
InChIInChI=1S/C25H25FN4O3/c1-16-19(25(32)29-21-9-5-6-10-22(21)33-2)14-27-24(28-16)18-11-12-30(15-18)23(31)13-17-7-3-4-8-20(17)26/h3-10,14,18H,11-13,15H2,1-2H3,(H,29,32)
InChIKeyZSFISCOCXMJDEE-UHFFFAOYSA-N
XLogP3.74
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640153
2-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92636430
N-(2-methoxyphenyl)-4-methyl-2-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250625
N-(2-methoxyphenyl)-4-methyl-2-(1-propanoylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 110084783
N-(2-methoxyphenyl)-2-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
CID 92639521
N-(2-methoxyphenyl)-4-methyl-2-[(3S)-1-(1-methylimidazole-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92640136
N-(2-methoxyphenyl)-4-methyl-2-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250619
2-[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640207
N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 95806054
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 110088656
N-(2-methoxyphenyl)-4-methyl-2-(1-pyridin-3-ylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 110253210
N-(2-methoxyphenyl)-4-methyl-2-[(2R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92636526

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (CID 110250622) is 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is COc1ccccc1NC(=O)c1cnc(C2CCN(C(=O)Cc3ccccc3F)C2)nc1C.
What is the InChIKey of 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is ZSFISCOCXMJDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-16-19(25(32)29-21-9-5-6-10-22(21)33-2)14-27-24(28-16)18-11-12-30(15-18)23(31)13-17-7-3-4-8-20(17)26/h3-10,14,18H,11-13,15H2,1-2H3,(H,29,32).
What are the key properties of 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110250622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).