4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide

C21H16BrF4N3O2 — CID 138532105

IUPAC4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide
SMILESCN(C(=O)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1F)C1(C)CC1
InChIInChI=1S/C21H16BrF4N3O2/c1-20(7-8-20)28(2)18(30)13-6-5-11(10-14(13)23)12-4-3-9-29-17(12)27-16(21(24,25)26)15(22)19(29)31/h3-6,9-10H,7-8H2,1-2H3
InChIKeyWNDWUONAMMKMRU-UHFFFAOYSA-N
MW498.27 g/mol
LogP4.91
Rot. Bonds3

About 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide

4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide (PubChem CID 138532105) has the molecular formula C21H16BrF4N3O2 and a molecular weight of 498.27 g/mol. Its IUPAC name is 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide.

Molecular Properties

Compound Name4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide
PubChem CID138532105
Molecular FormulaC21H16BrF4N3O2
Molecular Weight498.27 g/mol
Exact Mass497.04
IUPAC Name4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide
SMILESCN(C(=O)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1F)C1(C)CC1
InChIInChI=1S/C21H16BrF4N3O2/c1-20(7-8-20)28(2)18(30)13-6-5-11(10-14(13)23)12-4-3-9-29-17(12)27-16(21(24,25)26)15(22)19(29)31/h3-6,9-10H,7-8H2,1-2H3
InChIKeyWNDWUONAMMKMRU-UHFFFAOYSA-N
XLogP4.91
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 171990754
5-(2,6-Difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 4076572
11-Methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 4105962
N-{2,9-Dimethyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-3-YL}-4-(trifluoromethyl)benzamide
CID 44009964
2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide
CID 10054287
N-[5-bromo-1-(cyclopropylmethyl)-6-methylpyridin-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
CID 59865712
N-[5-bromo-1-(cyclopropylmethyl)-4,6-dimethylpyridin-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
CID 59866032
N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide
CID 71227998
1-[4-[3-Methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile
CID 138532072
4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide
CID 138532073
3-Bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 138532075
N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide
CID 138532076

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide?
The IUPAC name of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide (CID 138532105) is 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide.
What is the SMILES notation for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide?
The canonical SMILES for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide is CN(C(=O)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1F)C1(C)CC1.
What is the InChIKey of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide?
The InChIKey is WNDWUONAMMKMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF4N3O2/c1-20(7-8-20)28(2)18(30)13-6-5-11(10-14(13)23)12-4-3-9-29-17(12)27-16(21(24,25)26)15(22)19(29)31/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide?
4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide has a molecular weight of 498.27 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 138532105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).