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

C29H23BrF6N6O3 — CID 170389270

IUPAC4-[(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
SMILESCNC(=O)c1ccc(-n2c(-n3nc(C(F)(F)F)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C29H23BrF6N6O3/c1-14-10-19-22(13-40(14)25(44)17-6-9-21(30)20(12-17)28(31,32)33)38-27(42-15(2)11-23(39-42)29(34,35)36)41(26(19)45)18-7-4-16(5-8-18)24(43)37-3/h4-9,11-12,14H,10,13H2,1-3H3,(H,37,43)/t14-/m1/s1
InChIKeyKGUUIRYVVGNHQR-CQSZACIVSA-N
MW697.43 g/mol
LogP5.47
Rot. Bonds4

About 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

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 (PubChem CID 170389270) has the molecular formula C29H23BrF6N6O3 and a molecular weight of 697.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID170389270
Molecular FormulaC29H23BrF6N6O3
Molecular Weight697.43 g/mol
Exact Mass696.09
IUPAC Name4-[(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
SMILESCNC(=O)c1ccc(-n2c(-n3nc(C(F)(F)F)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C29H23BrF6N6O3/c1-14-10-19-22(13-40(14)25(44)17-6-9-21(30)20(12-17)28(31,32)33)38-27(42-15(2)11-23(39-42)29(34,35)36)41(26(19)45)18-7-4-16(5-8-18)24(43)37-3/h4-9,11-12,14H,10,13H2,1-3H3,(H,37,43)/t14-/m1/s1
InChIKeyKGUUIRYVVGNHQR-CQSZACIVSA-N
XLogP5.47
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
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
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
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(-n2c(-n3nc(C(F)(F)F)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of 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?
The InChIKey is KGUUIRYVVGNHQR-CQSZACIVSA-N. The full InChI is InChI=1S/C29H23BrF6N6O3/c1-14-10-19-22(13-40(14)25(44)17-6-9-21(30)20(12-17)28(31,32)33)38-27(42-15(2)11-23(39-42)29(34,35)36)41(26(19)45)18-7-4-16(5-8-18)24(43)37-3/h4-9,11-12,14H,10,13H2,1-3H3,(H,37,43)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 697.43 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170389270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).