7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C30H27BrF3N5O4 — CID 170401146

IUPAC7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)COc1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C30H27BrF3N5O4/c1-16-11-18(3)39(36-16)29-35-26-14-37(27(41)20-5-10-25(31)24(13-20)30(32,33)34)17(2)12-23(26)28(42)38(29)21-6-8-22(9-7-21)43-15-19(4)40/h5-11,13,17H,12,14-15H2,1-4H3
InChIKeyJZFNDADCBGPXIG-UHFFFAOYSA-N
MW658.48 g/mol
LogP5.37
Rot. Bonds6

About 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170401146) has the molecular formula C30H27BrF3N5O4 and a molecular weight of 658.48 g/mol. Its IUPAC name is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID170401146
Molecular FormulaC30H27BrF3N5O4
Molecular Weight658.48 g/mol
Exact Mass657.12
IUPAC Name7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)COc1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C30H27BrF3N5O4/c1-16-11-18(3)39(36-16)29-35-26-14-37(27(41)20-5-10-25(31)24(13-20)30(32,33)34)17(2)12-23(26)28(42)38(29)21-6-8-22(9-7-21)43-15-19(4)40/h5-11,13,17H,12,14-15H2,1-4H3
InChIKeyJZFNDADCBGPXIG-UHFFFAOYSA-N
XLogP5.37
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one 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 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170401146) is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(=O)COc1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JZFNDADCBGPXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF3N5O4/c1-16-11-18(3)39(36-16)29-35-26-14-37(27(41)20-5-10-25(31)24(13-20)30(32,33)34)17(2)12-23(26)28(42)38(29)21-6-8-22(9-7-21)43-15-19(4)40/h5-11,13,17H,12,14-15H2,1-4H3.
What are the key properties of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 658.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170401146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).