3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one

C24H17BrF3N5O2 — CID 171828117

IUPAC3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(-c4cnn(C(F)(F)F)c4)c(Br)c23)cc1=O
InChIInChI=1S/C24H17BrF3N5O2/c1-31-11-16(13-6-4-3-5-7-13)15(8-18(31)34)17-12-32(2)23(35)22-19(17)20(25)21(30-22)14-9-29-33(10-14)24(26,27)28/h3-12,30H,1-2H3
InChIKeyMSTKMDYOCKNLGY-UHFFFAOYSA-N
MW544.33 g/mol
LogP5.00
Rot. Bonds3

About 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one

3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171828117) has the molecular formula C24H17BrF3N5O2 and a molecular weight of 544.33 g/mol. Its IUPAC name is 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171828117
Molecular FormulaC24H17BrF3N5O2
Molecular Weight544.33 g/mol
Exact Mass543.05
IUPAC Name3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(-c4cnn(C(F)(F)F)c4)c(Br)c23)cc1=O
InChIInChI=1S/C24H17BrF3N5O2/c1-31-11-16(13-6-4-3-5-7-13)15(8-18(31)34)17-12-32(2)23(35)22-19(17)20(25)21(30-22)14-9-29-33(10-14)24(26,27)28/h3-12,30H,1-2H3
InChIKeyMSTKMDYOCKNLGY-UHFFFAOYSA-N
XLogP5.00
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171828117) is 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(-c4cnn(C(F)(F)F)c4)c(Br)c23)cc1=O.
What is the InChIKey of 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is MSTKMDYOCKNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF3N5O2/c1-31-11-16(13-6-4-3-5-7-13)15(8-18(31)34)17-12-32(2)23(35)22-19(17)20(25)21(30-22)14-9-29-33(10-14)24(26,27)28/h3-12,30H,1-2H3.
What are the key properties of 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 544.33 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-2-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171828117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).