1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

C27H29FN6O — CID 20920341

IUPAC1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5F)CC4)nnc(C)c3c2C)cc1
InChIInChI=1S/C27H29FN6O/c1-17-8-10-22(11-9-17)34-19(3)24-18(2)30-31-26(25(24)32-34)33-14-12-20(13-15-33)27(35)29-16-21-6-4-5-7-23(21)28/h4-11,20H,12-16H2,1-3H3,(H,29,35)
InChIKeyFHBUOAQWLQJRGH-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.41
Rot. Bonds5

About 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 20920341) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID20920341
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5F)CC4)nnc(C)c3c2C)cc1
InChIInChI=1S/C27H29FN6O/c1-17-8-10-22(11-9-17)34-19(3)24-18(2)30-31-26(25(24)32-34)33-14-12-20(13-15-33)27(35)29-16-21-6-4-5-7-23(21)28/h4-11,20H,12-16H2,1-3H3,(H,29,35)
InChIKeyFHBUOAQWLQJRGH-UHFFFAOYSA-N
XLogP4.41
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide
CID 134516412
N-benzyl-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 20920416
N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 134516018
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 20920252
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920527
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20920398
1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 20920433
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920237
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20920377

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide (CID 20920341) is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide is Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5F)CC4)nnc(C)c3c2C)cc1.
What is the InChIKey of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is FHBUOAQWLQJRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-17-8-10-22(11-9-17)34-19(3)24-18(2)30-31-26(25(24)32-34)33-14-12-20(13-15-33)27(35)29-16-21-6-4-5-7-23(21)28/h4-11,20H,12-16H2,1-3H3,(H,29,35).
What are the key properties of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 20920341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).