4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C31H30BrF3N6O3 — CID 165028630

IUPAC4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(-n3ccc(CC(C)C)n3)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C31H30BrF3N6O3/c1-17(2)13-21-11-12-40(38-21)30-37-26-16-39(28(43)20-7-10-25(32)24(15-20)31(33,34)35)18(3)14-23(26)29(44)41(30)22-8-5-19(6-9-22)27(42)36-4/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,36,42)
InChIKeyLETPBJIYIJGKKR-UHFFFAOYSA-N
MW671.52 g/mol
LogP5.34
Rot. Bonds6

About 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 165028630) has the molecular formula C31H30BrF3N6O3 and a molecular weight of 671.52 g/mol. Its IUPAC name is 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID165028630
Molecular FormulaC31H30BrF3N6O3
Molecular Weight671.52 g/mol
Exact Mass670.15
IUPAC Name4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(-n3ccc(CC(C)C)n3)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C31H30BrF3N6O3/c1-17(2)13-21-11-12-40(38-21)30-37-26-16-39(28(43)20-7-10-25(32)24(15-20)31(33,34)35)18(3)14-23(26)29(44)41(30)22-8-5-19(6-9-22)27(42)36-4/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,36,42)
InChIKeyLETPBJIYIJGKKR-UHFFFAOYSA-N
XLogP5.34
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 164992216
4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 170389270
4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 164967804
4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 166985970
CID 163384220
CID 163384220
4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-chloro-N-methylbenzamide
CID 170347111
4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163383899
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
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170404328
3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1,4-trimethylpyrazole-5-carboxamide
CID 170401378
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170403642
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-(5-methyl-3-propan-2-ylpyrazol-1-yl)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170389285

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 165028630) is 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(-n3ccc(CC(C)C)n3)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is LETPBJIYIJGKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrF3N6O3/c1-17(2)13-21-11-12-40(38-21)30-37-26-16-39(28(43)20-7-10-25(32)24(15-20)31(33,34)35)18(3)14-23(26)29(44)41(30)22-8-5-19(6-9-22)27(42)36-4/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,36,42).
What are the key properties of 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 671.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 165028630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).