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

C28H28BrF3N8O3 — CID 170401378

IUPAC3-[(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
SMILESCNC(=O)c1c(C)c(-n2c(-n3nc(C)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)nn1C
InChIInChI=1S/C28H28BrF3N8O3/c1-13-9-15(3)40(35-13)27-34-21-12-38(25(42)17-7-8-20(29)19(11-17)28(30,31)32)14(2)10-18(21)26(43)39(27)23-16(4)22(24(41)33-5)37(6)36-23/h7-9,11,14H,10,12H2,1-6H3,(H,33,41)/t14-/m1/s1
InChIKeyGTMKEWFTDKRTKB-CQSZACIVSA-N
MW661.48 g/mol
LogP3.80
Rot. Bonds4

About 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

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 (PubChem CID 170401378) has the molecular formula C28H28BrF3N8O3 and a molecular weight of 661.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID170401378
Molecular FormulaC28H28BrF3N8O3
Molecular Weight661.48 g/mol
Exact Mass660.14
IUPAC Name3-[(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
SMILESCNC(=O)c1c(C)c(-n2c(-n3nc(C)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)nn1C
InChIInChI=1S/C28H28BrF3N8O3/c1-13-9-15(3)40(35-13)27-34-21-12-38(25(42)17-7-8-20(29)19(11-17)28(30,31)32)14(2)10-18(21)26(43)39(27)23-16(4)22(24(41)33-5)37(6)36-23/h7-9,11,14H,10,12H2,1-6H3,(H,33,41)/t14-/m1/s1
InChIKeyGTMKEWFTDKRTKB-CQSZACIVSA-N
XLogP3.80
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170404328
7-[4-bromo-3-(trifluoromethyl)benzoyl]-3-(7-chloro-1-methylbenzimidazol-5-yl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401160
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401600
methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate
CID 166985939
(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
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
(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(3-methylcyclobutyl)oxyphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170402110
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1c(C)c(-n2c(-n3nc(C)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)nn1C.
What is the InChIKey of 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?
The InChIKey is GTMKEWFTDKRTKB-CQSZACIVSA-N. The full InChI is InChI=1S/C28H28BrF3N8O3/c1-13-9-15(3)40(35-13)27-34-21-12-38(25(42)17-7-8-20(29)19(11-17)28(30,31)32)14(2)10-18(21)26(43)39(27)23-16(4)22(24(41)33-5)37(6)36-23/h7-9,11,14H,10,12H2,1-6H3,(H,33,41)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 661.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170401378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).