2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one

C24H26ClFN4O3 — CID 168963109

IUPAC2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@H](N)c1ccc(Oc2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cc2)cc1
InChIInChI=1S/C24H26ClFN4O3/c1-16(27)17-3-7-19(8-4-17)33-20-9-5-18(6-10-20)30-23(31)22(25)21(13-29-30)28-14-24(26)11-2-12-32-15-24/h3-10,13,16,28H,2,11-12,14-15,27H2,1H3/t16-,24-/m0/s1
InChIKeyRNTZJYURCJJIRS-FYSMJZIKSA-N
MW472.95 g/mol
LogP4.63
Rot. Bonds7

About 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one

2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963109) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963109
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@H](N)c1ccc(Oc2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cc2)cc1
InChIInChI=1S/C24H26ClFN4O3/c1-16(27)17-3-7-19(8-4-17)33-20-9-5-18(6-10-20)30-23(31)22(25)21(13-29-30)28-14-24(26)11-2-12-32-15-24/h3-10,13,16,28H,2,11-12,14-15,27H2,1H3/t16-,24-/m0/s1
InChIKeyRNTZJYURCJJIRS-FYSMJZIKSA-N
XLogP4.63
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one
CID 168963281
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
CID 168964499
methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate
CID 168964398
4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
CID 170107524
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one
CID 168963241
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-[[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133430645
4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R)-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
CID 171823799
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile
CID 168964306
4-chloro-2-[1-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]piperidin-4-yl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
CID 168964396
[1-[[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]methyl]cyclohexyl]-dimethylazanium
CID 9194978

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one (CID 168963109) is 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one is C[C@H](N)c1ccc(Oc2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is RNTZJYURCJJIRS-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-16(27)17-3-7-19(8-4-17)33-20-9-5-18(6-10-20)30-23(31)22(25)21(13-29-30)28-14-24(26)11-2-12-32-15-24/h3-10,13,16,28H,2,11-12,14-15,27H2,1H3/t16-,24-/m0/s1.
What are the key properties of 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one?
2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 472.95 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).