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

C22H20ClF2N3O3 — CID 168964499

IUPAC4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20ClF2N3O3/c23-20-19(26-13-22(25)10-1-11-30-14-22)12-27-28(21(20)29)16-4-8-18(9-5-16)31-17-6-2-15(24)3-7-17/h2-9,12,26H,1,10-11,13-14H2/t22-/m0/s1
InChIKeyMUZJXQAZVNGJLY-QFIPXVFZSA-N
MW447.87 g/mol
LogP4.75
Rot. Bonds6

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

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one (PubChem CID 168964499) has the molecular formula C22H20ClF2N3O3 and a molecular weight of 447.87 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
PubChem CID168964499
Molecular FormulaC22H20ClF2N3O3
Molecular Weight447.87 g/mol
Exact Mass447.12
IUPAC Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20ClF2N3O3/c23-20-19(26-13-22(25)10-1-11-30-14-22)12-27-28(21(20)29)16-4-8-18(9-5-16)31-17-6-2-15(24)3-7-17/h2-9,12,26H,1,10-11,13-14H2/t22-/m0/s1
InChIKeyMUZJXQAZVNGJLY-QFIPXVFZSA-N
XLogP4.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]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
2-[4-[4-[(1S)-1-aminoethyl]phenoxy]phenyl]-4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
CID 168963109
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-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R)-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
CID 171823799
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-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-[[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133430645
4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one
CID 60570051
2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963531
4-chloro-5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-phenylpyridazin-3-one
CID 18084796

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one (CID 168964499) is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one is O=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one?
The InChIKey is MUZJXQAZVNGJLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20ClF2N3O3/c23-20-19(26-13-22(25)10-1-11-30-14-22)12-27-28(21(20)29)16-4-8-18(9-5-16)31-17-6-2-15(24)3-7-17/h2-9,12,26H,1,10-11,13-14H2/t22-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one?
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one has a molecular weight of 447.87 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 168964499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).