1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone

C28H35F2N7O — CID 118378586

IUPAC1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
SMILESCc1cc(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)n(C)n1
InChIInChI=1S/C28H35F2N7O/c1-17-8-22(35(5)34-17)12-23-13-31-18(2)14-36(23)15-26(38)37-16-28(3,4)27-25(37)11-21(32-33-27)9-19-6-7-20(29)10-24(19)30/h6-8,10-11,18,23,31H,9,12-16H2,1-5H3/t18-,23+/m1/s1
InChIKeyLSBMICLGIRPLLC-JPYJTQIMSA-N
MW523.63 g/mol
LogP2.92
Rot. Bonds6

About 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone

1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 118378586) has the molecular formula C28H35F2N7O and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
PubChem CID118378586
Molecular FormulaC28H35F2N7O
Molecular Weight523.63 g/mol
Exact Mass523.29
IUPAC Name1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
SMILESCc1cc(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)n(C)n1
InChIInChI=1S/C28H35F2N7O/c1-17-8-22(35(5)34-17)12-23-13-31-18(2)14-36(23)15-26(38)37-16-28(3,4)27-25(37)11-21(32-33-27)9-19-6-7-20(29)10-24(19)30/h6-8,10-11,18,23,31H,9,12-16H2,1-5H3/t18-,23+/m1/s1
InChIKeyLSBMICLGIRPLLC-JPYJTQIMSA-N
XLogP2.92
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone (CID 118378586) is 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone is Cc1cc(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)n(C)n1.
What is the InChIKey of 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The InChIKey is LSBMICLGIRPLLC-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H35F2N7O/c1-17-8-22(35(5)34-17)12-23-13-31-18(2)14-36(23)15-26(38)37-16-28(3,4)27-25(37)11-21(32-33-27)9-19-6-7-20(29)10-24(19)30/h6-8,10-11,18,23,31H,9,12-16H2,1-5H3/t18-,23+/m1/s1.
What are the key properties of 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 523.63 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118378586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).