N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide

C22H27FN4O2 — CID 126930897

IUPACN-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCC1CCCCN1c1ccc(=O)n(Cc2cccc(F)c2)n1)C1CCC1
InChIInChI=1S/C22H27FN4O2/c23-18-8-3-5-16(13-18)15-27-21(28)11-10-20(25-27)26-12-2-1-9-19(26)14-24-22(29)17-6-4-7-17/h3,5,8,10-11,13,17,19H,1-2,4,6-7,9,12,14-15H2,(H,24,29)
InChIKeyGNLQPWHQUGWOJB-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.71
Rot. Bonds6

About N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide

N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 126930897) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide
PubChem CID126930897
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCC1CCCCN1c1ccc(=O)n(Cc2cccc(F)c2)n1)C1CCC1
InChIInChI=1S/C22H27FN4O2/c23-18-8-3-5-16(13-18)15-27-21(28)11-10-20(25-27)26-12-2-1-9-19(26)14-24-22(29)17-6-4-7-17/h3,5,8,10-11,13,17,19H,1-2,4,6-7,9,12,14-15H2,(H,24,29)
InChIKeyGNLQPWHQUGWOJB-UHFFFAOYSA-N
XLogP2.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluorophenyl)methyl]-6-[2-[(oxan-4-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126930953
2-[(3-fluorophenyl)methyl]-6-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126930955
2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126930936
2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126930970
N-[[1-[1-(2-hydroxycyclopentyl)-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide
CID 126931271
N-[[1-[1-(2-hydroxycyclohexyl)-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 126931518
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclohexanecarboxamide
CID 19405937
N-[[1-[1-(2-hydroxycyclopentyl)-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]pyrimidine-2-carboxamide
CID 126931295
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide
CID 99903438
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]cyclopentanecarboxamide
CID 45202640
(3R)-1-[(3-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94819145
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155589

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide (CID 126930897) is N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide is O=C(NCC1CCCCN1c1ccc(=O)n(Cc2cccc(F)c2)n1)C1CCC1.
What is the InChIKey of N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is GNLQPWHQUGWOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-18-8-3-5-16(13-18)15-27-21(28)11-10-20(25-27)26-12-2-1-9-19(26)14-24-22(29)17-6-4-7-17/h3,5,8,10-11,13,17,19H,1-2,4,6-7,9,12,14-15H2,(H,24,29).
What are the key properties of N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide?
N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 398.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 126930897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).