4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine

C26H28FN5O — CID 142851793

IUPAC4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine
SMILESCOc1ccc(-n2cc3c(N)nnc(N4CCC(CCc5ccc(F)cc5)CC4)c3c2)cc1
InChIInChI=1S/C26H28FN5O/c1-33-22-10-8-21(9-11-22)32-16-23-24(17-32)26(30-29-25(23)28)31-14-12-19(13-15-31)3-2-18-4-6-20(27)7-5-18/h4-11,16-17,19H,2-3,12-15H2,1H3,(H2,28,29)
InChIKeyADCYOWZUYSPDDX-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.00
Rot. Bonds6

About 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine

4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine (PubChem CID 142851793) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine
PubChem CID142851793
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine
SMILESCOc1ccc(-n2cc3c(N)nnc(N4CCC(CCc5ccc(F)cc5)CC4)c3c2)cc1
InChIInChI=1S/C26H28FN5O/c1-33-22-10-8-21(9-11-22)32-16-23-24(17-32)26(30-29-25(23)28)31-14-12-19(13-15-31)3-2-18-4-6-20(27)7-5-18/h4-11,16-17,19H,2-3,12-15H2,1H3,(H2,28,29)
InChIKeyADCYOWZUYSPDDX-UHFFFAOYSA-N
XLogP5.00
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-amine
CID 133408364
1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]pyrrolidine-2,5-dione
CID 17118443
5-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]pyridine-2-carbonitrile
CID 133369795
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
(3S)-3-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine
CID 150264737
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139013
N-[(4-fluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 26407576
4-[2-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine
CID 134017737
3-chloro-6-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]pyridine-2-carbonitrile
CID 56584074
(3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol
CID 51596205
4-(4-fluorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111024115
4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 146129180

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine (CID 142851793) is 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine is COc1ccc(-n2cc3c(N)nnc(N4CCC(CCc5ccc(F)cc5)CC4)c3c2)cc1.
What is the InChIKey of 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine?
The InChIKey is ADCYOWZUYSPDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-33-22-10-8-21(9-11-22)32-16-23-24(17-32)26(30-29-25(23)28)31-14-12-19(13-15-31)3-2-18-4-6-20(27)7-5-18/h4-11,16-17,19H,2-3,12-15H2,1H3,(H2,28,29).
What are the key properties of 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine?
4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine has a molecular weight of 445.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-6-(4-methoxyphenyl)pyrrolo[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 142851793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).