N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide

C26H28FN7O2 — CID 146402556

IUPACN-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide
SMILESCCOc1ccc(-n2nc3c(N4CCC(NC(=O)Cc5ccccn5)C4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C26H28FN7O2/c1-4-36-20-8-9-22(21(27)14-20)34-17(3)24-16(2)30-31-26(25(24)32-34)33-12-10-19(15-33)29-23(35)13-18-7-5-6-11-28-18/h5-9,11,14,19H,4,10,12-13,15H2,1-3H3,(H,29,35)
InChIKeyRGXYWCONZHOCFH-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.30
Rot. Bonds7

About N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide

N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide (PubChem CID 146402556) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide
PubChem CID146402556
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC NameN-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide
SMILESCCOc1ccc(-n2nc3c(N4CCC(NC(=O)Cc5ccccn5)C4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C26H28FN7O2/c1-4-36-20-8-9-22(21(27)14-20)34-17(3)24-16(2)30-31-26(25(24)32-34)33-12-10-19(15-33)29-23(35)13-18-7-5-6-11-28-18/h5-9,11,14,19H,4,10,12-13,15H2,1-3H3,(H,29,35)
InChIKeyRGXYWCONZHOCFH-UHFFFAOYSA-N
XLogP3.30
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 46911116
3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid
CID 134564114
2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
CID 137353043
2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 134564157
7-(azetidin-1-yl)-2-(4-ethoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 56676649
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920529
2-(3-ethoxycyclobutyl)-N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 126776040
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920527
N-benzyl-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 20920416
1-(4-ethoxyphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 99713321
2-pyridin-2-yl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 58834511
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 95293761

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide (CID 146402556) is N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide is CCOc1ccc(-n2nc3c(N4CCC(NC(=O)Cc5ccccn5)C4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide?
The InChIKey is RGXYWCONZHOCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-4-36-20-8-9-22(21(27)14-20)34-17(3)24-16(2)30-31-26(25(24)32-34)33-12-10-19(15-33)29-23(35)13-18-7-5-6-11-28-18/h5-9,11,14,19H,4,10,12-13,15H2,1-3H3,(H,29,35).
What are the key properties of N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide?
N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide has a molecular weight of 489.56 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 146402556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).