1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide

C22H18BrFN4O2 — CID 122262938

IUPAC1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(-c2ccc(F)cc2)ncn1)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C22H18BrFN4O2/c23-16-2-1-3-19(9-16)28-12-15(8-21(28)29)22(30)25-11-18-10-20(27-13-26-18)14-4-6-17(24)7-5-14/h1-7,9-10,13,15H,8,11-12H2,(H,25,30)
InChIKeyVHUIJMFSCVFQMF-UHFFFAOYSA-N
MW469.31 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122262938) has the molecular formula C22H18BrFN4O2 and a molecular weight of 469.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122262938
Molecular FormulaC22H18BrFN4O2
Molecular Weight469.31 g/mol
Exact Mass468.06
IUPAC Name1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(-c2ccc(F)cc2)ncn1)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C22H18BrFN4O2/c23-16-2-1-3-19(9-16)28-12-15(8-21(28)29)22(30)25-11-18-10-20(27-13-26-18)14-4-6-17(24)7-5-14/h1-7,9-10,13,15H,8,11-12H2,(H,25,30)
InChIKeyVHUIJMFSCVFQMF-UHFFFAOYSA-N
XLogP3.71
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 122263020
1-(3-methoxyphenyl)-5-oxo-N-[(6-phenylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxamide
CID 122261972
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
(3S)-1-(3-bromophenyl)-N'-(4-fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 52501833
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46588771
1-(3-bromophenyl)-5-oxo-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 56557688
1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51125694
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42952883

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 122262938) is 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(-c2ccc(F)cc2)ncn1)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VHUIJMFSCVFQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O2/c23-16-2-1-3-19(9-16)28-12-15(8-21(28)29)22(30)25-11-18-10-20(27-13-26-18)14-4-6-17(24)7-5-14/h1-7,9-10,13,15H,8,11-12H2,(H,25,30).
What are the key properties of 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 469.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122262938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).