4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one

C23H24ClFN6O2 — CID 168963768

IUPAC4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
SMILESCCN(c1ccc(-n2ncc(NC[C@@H]3COC[C@@H]4C[C@H]34)c(Cl)c2=O)cc1)c1cnc(F)cn1
InChIInChI=1S/C23H24ClFN6O2/c1-2-30(21-11-27-20(25)10-28-21)16-3-5-17(6-4-16)31-23(32)22(24)19(9-29-31)26-8-15-13-33-12-14-7-18(14)15/h3-6,9-11,14-15,18,26H,2,7-8,12-13H2,1H3/t14-,15+,18-/m0/s1
InChIKeyVZHQRUPPKRQJDT-DAYGRLMNSA-N
MW470.94 g/mol
LogP3.67
Rot. Bonds7

About 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one

4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one (PubChem CID 168963768) has the molecular formula C23H24ClFN6O2 and a molecular weight of 470.94 g/mol. Its IUPAC name is 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
PubChem CID168963768
Molecular FormulaC23H24ClFN6O2
Molecular Weight470.94 g/mol
Exact Mass470.16
IUPAC Name4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
SMILESCCN(c1ccc(-n2ncc(NC[C@@H]3COC[C@@H]4C[C@H]34)c(Cl)c2=O)cc1)c1cnc(F)cn1
InChIInChI=1S/C23H24ClFN6O2/c1-2-30(21-11-27-20(25)10-28-21)16-3-5-17(6-4-16)31-23(32)22(24)19(9-29-31)26-8-15-13-33-12-14-7-18(14)15/h3-6,9-11,14-15,18,26H,2,7-8,12-13H2,1H3/t14-,15+,18-/m0/s1
InChIKeyVZHQRUPPKRQJDT-DAYGRLMNSA-N
XLogP3.67
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963721
2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963531
4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
CID 168964078
4-chloro-2-[4-[[(2S)-1,4-dioxan-2-yl]methyl-[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
CID 168963245
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R)-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
CID 171823799
4-chloro-2-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]phenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964608
N-[3-[[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]amino]propyl]-N-ethylmethanesulfonamide
CID 60521372
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963577
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one (CID 168963768) is 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one is CCN(c1ccc(-n2ncc(NC[C@@H]3COC[C@@H]4C[C@H]34)c(Cl)c2=O)cc1)c1cnc(F)cn1.
What is the InChIKey of 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one?
The InChIKey is VZHQRUPPKRQJDT-DAYGRLMNSA-N. The full InChI is InChI=1S/C23H24ClFN6O2/c1-2-30(21-11-27-20(25)10-28-21)16-3-5-17(6-4-16)31-23(32)22(24)19(9-29-31)26-8-15-13-33-12-14-7-18(14)15/h3-6,9-11,14-15,18,26H,2,7-8,12-13H2,1H3/t14-,15+,18-/m0/s1.
What are the key properties of 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one has a molecular weight of 470.94 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[ethyl-(5-fluoropyrazin-2-yl)amino]phenyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).