(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

C30H28BrF3N8O2 — CID 170389285

IUPAC(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
SMILESCc1cc(C(C)C)nn1-c1nc2c(c(=O)n1-c1ccn3c(C)nnc3c1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
InChIInChI=1S/C30H28BrF3N8O2/c1-15(2)24-11-17(4)42(38-24)29-35-25-14-40(27(43)19-6-7-23(31)22(12-19)30(32,33)34)16(3)10-21(25)28(44)41(29)20-8-9-39-18(5)36-37-26(39)13-20/h6-9,11-13,15-16H,10,14H2,1-5H3/t16-/m1/s1
InChIKeyLLCQNPASNJVBSK-MRXNPFEDSA-N
MW669.51 g/mol
LogP5.57
Rot. Bonds4

About (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

(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 (PubChem CID 170389285) has the molecular formula C30H28BrF3N8O2 and a molecular weight of 669.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170389285
Molecular FormulaC30H28BrF3N8O2
Molecular Weight669.51 g/mol
Exact Mass668.15
IUPAC Name(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
SMILESCc1cc(C(C)C)nn1-c1nc2c(c(=O)n1-c1ccn3c(C)nnc3c1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
InChIInChI=1S/C30H28BrF3N8O2/c1-15(2)24-11-17(4)42(38-24)29-35-25-14-40(27(43)19-6-7-23(31)22(12-19)30(32,33)34)16(3)10-21(25)28(44)41(29)20-8-9-39-18(5)36-37-26(39)13-20/h6-9,11-13,15-16H,10,14H2,1-5H3/t16-/m1/s1
InChIKeyLLCQNPASNJVBSK-MRXNPFEDSA-N
XLogP5.57
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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
(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]-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
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
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-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401861
(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyltriazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384116
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170347119

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(C)C)nn1-c1nc2c(c(=O)n1-c1ccn3c(C)nnc3c1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.
What is the InChIKey of (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?
The InChIKey is LLCQNPASNJVBSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H28BrF3N8O2/c1-15(2)24-11-17(4)42(38-24)29-35-25-14-40(27(43)19-6-7-23(31)22(12-19)30(32,33)34)16(3)10-21(25)28(44)41(29)20-8-9-39-18(5)36-37-26(39)13-20/h6-9,11-13,15-16H,10,14H2,1-5H3/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 669.51 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170389285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).