4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide

C28H35N7O2 — CID 92889540

IUPAC4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
SMILESCc1nn(CCCC(=O)NCCN2CCCC[C@@H]2C)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C28H35N7O2/c1-21-11-6-7-16-32(21)20-15-29-24(36)14-10-19-34-28(37)25-26(22(2)30-34)31-35(23-12-4-3-5-13-23)27(25)33-17-8-9-18-33/h3-5,8-9,12-13,17-18,21H,6-7,10-11,14-16,19-20H2,1-2H3,(H,29,36)/t21-/m0/s1
InChIKeyJMYFLVVQJAVSQU-NRFANRHFSA-N
MW501.64 g/mol
LogP3.45
Rot. Bonds9

About 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide

4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide (PubChem CID 92889540) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
PubChem CID92889540
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
SMILESCc1nn(CCCC(=O)NCCN2CCCC[C@@H]2C)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C28H35N7O2/c1-21-11-6-7-16-32(21)20-15-29-24(36)14-10-19-34-28(37)25-26(22(2)30-34)31-35(23-12-4-3-5-13-23)27(25)33-17-8-9-18-33/h3-5,8-9,12-13,17-18,21H,6-7,10-11,14-16,19-20H2,1-2H3,(H,29,36)/t21-/m0/s1
InChIKeyJMYFLVVQJAVSQU-NRFANRHFSA-N
XLogP3.45
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide?
The IUPAC name of 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide (CID 92889540) is 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide.
What is the SMILES notation for 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide?
The canonical SMILES for 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide is Cc1nn(CCCC(=O)NCCN2CCCC[C@@H]2C)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12.
What is the InChIKey of 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide?
The InChIKey is JMYFLVVQJAVSQU-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-21-11-6-7-16-32(21)20-15-29-24(36)14-10-19-34-28(37)25-26(22(2)30-34)31-35(23-12-4-3-5-13-23)27(25)33-17-8-9-18-33/h3-5,8-9,12-13,17-18,21H,6-7,10-11,14-16,19-20H2,1-2H3,(H,29,36)/t21-/m0/s1.
What are the key properties of 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide?
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide has a molecular weight of 501.64 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 92889540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).