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

C25H25FN4O3 — CID 110088656

IUPAC2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C3CCN(C(=O)Cc4ccc(F)cc4)C3)nc2C)cc1
InChIInChI=1S/C25H25FN4O3/c1-16-22(25(32)29-20-7-9-21(33-2)10-8-20)14-27-24(28-16)18-11-12-30(15-18)23(31)13-17-3-5-19(26)6-4-17/h3-10,14,18H,11-13,15H2,1-2H3,(H,29,32)
InChIKeyNRTLCHQXDFIBTQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.74
Rot. Bonds6

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

2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 110088656) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID110088656
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C3CCN(C(=O)Cc4ccc(F)cc4)C3)nc2C)cc1
InChIInChI=1S/C25H25FN4O3/c1-16-22(25(32)29-20-7-9-21(33-2)10-8-20)14-27-24(28-16)18-11-12-30(15-18)23(31)13-17-3-5-19(26)6-4-17/h3-10,14,18H,11-13,15H2,1-2H3,(H,29,32)
InChIKeyNRTLCHQXDFIBTQ-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

Analyze 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (CID 110088656) is 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(C3CCN(C(=O)Cc4ccc(F)cc4)C3)nc2C)cc1.
What is the InChIKey of 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is NRTLCHQXDFIBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-16-22(25(32)29-20-7-9-21(33-2)10-8-20)14-27-24(28-16)18-11-12-30(15-18)23(31)13-17-3-5-19(26)6-4-17/h3-10,14,18H,11-13,15H2,1-2H3,(H,29,32).
What are the key properties of 2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-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-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110088656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).