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

C29H24BrClF3N7O2 — CID 170401160

IUPAC7-[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
SMILESCc1cc(C)n(-c2nc3c(c(=O)n2-c2cc(Cl)c4c(c2)ncn4C)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C29H24BrClF3N7O2/c1-14-7-16(3)41(37-14)28-36-24-12-39(26(42)17-5-6-21(30)20(9-17)29(32,33)34)15(2)8-19(24)27(43)40(28)18-10-22(31)25-23(11-18)35-13-38(25)4/h5-7,9-11,13,15H,8,12H2,1-4H3
InChIKeySGVMKRRZTOJHPP-UHFFFAOYSA-N
MW674.91 g/mol
LogP5.94
Rot. Bonds3

About 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

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 (PubChem CID 170401160) has the molecular formula C29H24BrClF3N7O2 and a molecular weight of 674.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID170401160
Molecular FormulaC29H24BrClF3N7O2
Molecular Weight674.91 g/mol
Exact Mass673.08
IUPAC Name7-[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
SMILESCc1cc(C)n(-c2nc3c(c(=O)n2-c2cc(Cl)c4c(c2)ncn4C)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C29H24BrClF3N7O2/c1-14-7-16(3)41(37-14)28-36-24-12-39(26(42)17-5-6-21(30)20(9-17)29(32,33)34)15(2)8-19(24)27(43)40(28)18-10-22(31)25-23(11-18)35-13-38(25)4/h5-7,9-11,13,15H,8,12H2,1-4H3
InChIKeySGVMKRRZTOJHPP-UHFFFAOYSA-N
XLogP5.94
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n(-c2nc3c(c(=O)n2-c2cc(Cl)c4c(c2)ncn4C)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)n1.
What is the InChIKey of 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?
The InChIKey is SGVMKRRZTOJHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrClF3N7O2/c1-14-7-16(3)41(37-14)28-36-24-12-39(26(42)17-5-6-21(30)20(9-17)29(32,33)34)15(2)8-19(24)27(43)40(28)18-10-22(31)25-23(11-18)35-13-38(25)4/h5-7,9-11,13,15H,8,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 674.91 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170401160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).