N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide

C25H24ClF2N7O2 — CID 118095176

IUPACN-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide
SMILESCc1cc(N2C(=O)c3c(NC(=O)CN(C)C)cn(C)c3C2c2ccc(Cl)cc2)cn2c(C(F)F)nnc12
InChIInChI=1S/C25H24ClF2N7O2/c1-13-9-16(10-34-23(13)30-31-24(34)22(27)28)35-20(14-5-7-15(26)8-6-14)21-19(25(35)37)17(11-33(21)4)29-18(36)12-32(2)3/h5-11,20,22H,12H2,1-4H3,(H,29,36)
InChIKeyFESHYOISGIZOBW-UHFFFAOYSA-N
MW527.96 g/mol
LogP4.22
Rot. Bonds6

About N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide

N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide (PubChem CID 118095176) has the molecular formula C25H24ClF2N7O2 and a molecular weight of 527.96 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide
PubChem CID118095176
Molecular FormulaC25H24ClF2N7O2
Molecular Weight527.96 g/mol
Exact Mass527.16
IUPAC NameN-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide
SMILESCc1cc(N2C(=O)c3c(NC(=O)CN(C)C)cn(C)c3C2c2ccc(Cl)cc2)cn2c(C(F)F)nnc12
InChIInChI=1S/C25H24ClF2N7O2/c1-13-9-16(10-34-23(13)30-31-24(34)22(27)28)35-20(14-5-7-15(26)8-6-14)21-19(25(35)37)17(11-33(21)4)29-18(36)12-32(2)3/h5-11,20,22H,12H2,1-4H3,(H,29,36)
InChIKeyFESHYOISGIZOBW-UHFFFAOYSA-N
XLogP4.22
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.96
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide (CID 118095176) is N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide is Cc1cc(N2C(=O)c3c(NC(=O)CN(C)C)cn(C)c3C2c2ccc(Cl)cc2)cn2c(C(F)F)nnc12.
What is the InChIKey of N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is FESHYOISGIZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N7O2/c1-13-9-16(10-34-23(13)30-31-24(34)22(27)28)35-20(14-5-7-15(26)8-6-14)21-19(25(35)37)17(11-33(21)4)29-18(36)12-32(2)3/h5-11,20,22H,12H2,1-4H3,(H,29,36).
What are the key properties of N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide?
N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 527.96 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 118095176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).