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

C29H25BrClF3N6O3 — CID 170347111

IUPAC4-[(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
SMILESCNC(=O)c1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1Cl
InChIInChI=1S/C29H25BrClF3N6O3/c1-14-9-16(3)40(37-14)28-36-24-13-38(26(42)17-5-8-22(30)21(11-17)29(32,33)34)15(2)10-20(24)27(43)39(28)18-6-7-19(23(31)12-18)25(41)35-4/h5-9,11-12,15H,10,13H2,1-4H3,(H,35,41)/t15-/m1/s1
InChIKeyQFWNFEMRUXPBNB-OAHLLOKOSA-N
MW677.91 g/mol
LogP5.42
Rot. Bonds4

About 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

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 (PubChem CID 170347111) has the molecular formula C29H25BrClF3N6O3 and a molecular weight of 677.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID170347111
Molecular FormulaC29H25BrClF3N6O3
Molecular Weight677.91 g/mol
Exact Mass676.08
IUPAC Name4-[(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
SMILESCNC(=O)c1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1Cl
InChIInChI=1S/C29H25BrClF3N6O3/c1-14-9-16(3)40(37-14)28-36-24-13-38(26(42)17-5-8-22(30)21(11-17)29(32,33)34)15(2)10-20(24)27(43)39(28)18-6-7-19(23(31)12-18)25(41)35-4/h5-9,11-12,15H,10,13H2,1-4H3,(H,35,41)/t15-/m1/s1
InChIKeyQFWNFEMRUXPBNB-OAHLLOKOSA-N
XLogP5.42
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1Cl.
What is the InChIKey of 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?
The InChIKey is QFWNFEMRUXPBNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H25BrClF3N6O3/c1-14-9-16(3)40(37-14)28-36-24-13-38(26(42)17-5-8-22(30)21(11-17)29(32,33)34)15(2)10-20(24)27(43)39(28)18-6-7-19(23(31)12-18)25(41)35-4/h5-9,11-12,15H,10,13H2,1-4H3,(H,35,41)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 677.91 g/mol, XLogP of 5.42, 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]-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 is sourced from PubChem (CID 170347111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).