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

C25H25ClF2N8O2 — CID 118095198

IUPACN-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide
SMILESCc1cc(N2C(=O)c3c(NC(=O)CCN(C)C)cn(C)c3C2c2ccc(Cl)cc2)nn2c(C(F)F)nnc12
InChIInChI=1S/C25H25ClF2N8O2/c1-13-11-17(32-36-23(13)30-31-24(36)22(27)28)35-20(14-5-7-15(26)8-6-14)21-19(25(35)38)16(12-34(21)4)29-18(37)9-10-33(2)3/h5-8,11-12,20,22H,9-10H2,1-4H3,(H,29,37)
InChIKeyXYESNEVBCXKVML-UHFFFAOYSA-N
MW542.98 g/mol
LogP4.00
Rot. Bonds7

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

N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide (PubChem CID 118095198) has the molecular formula C25H25ClF2N8O2 and a molecular weight of 542.98 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide
PubChem CID118095198
Molecular FormulaC25H25ClF2N8O2
Molecular Weight542.98 g/mol
Exact Mass542.18
IUPAC NameN-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide
SMILESCc1cc(N2C(=O)c3c(NC(=O)CCN(C)C)cn(C)c3C2c2ccc(Cl)cc2)nn2c(C(F)F)nnc12
InChIInChI=1S/C25H25ClF2N8O2/c1-13-11-17(32-36-23(13)30-31-24(36)22(27)28)35-20(14-5-7-15(26)8-6-14)21-19(25(35)38)16(12-34(21)4)29-18(37)9-10-33(2)3/h5-8,11-12,20,22H,9-10H2,1-4H3,(H,29,37)
InChIKeyXYESNEVBCXKVML-UHFFFAOYSA-N
XLogP4.00
TPSA100.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide 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-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide (CID 118095198) is N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide is Cc1cc(N2C(=O)c3c(NC(=O)CCN(C)C)cn(C)c3C2c2ccc(Cl)cc2)nn2c(C(F)F)nnc12.
What is the InChIKey of N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide?
The InChIKey is XYESNEVBCXKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N8O2/c1-13-11-17(32-36-23(13)30-31-24(36)22(27)28)35-20(14-5-7-15(26)8-6-14)21-19(25(35)38)16(12-34(21)4)29-18(37)9-10-33(2)3/h5-8,11-12,20,22H,9-10H2,1-4H3,(H,29,37).
What are the key properties of N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide?
N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide has a molecular weight of 542.98 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 118095198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).