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

C27H32ClF3N4O3 — CID 168964078

IUPAC4-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
SMILESO=c1c(Cl)c(NC[C@@H]2COC[C@@H]3C[C@H]23)cnn1C1CCC(N(c2ccc(OC(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C27H32ClF3N4O3/c28-25-24(32-12-17-15-37-14-16-11-23(16)17)13-33-35(26(25)36)21-5-3-19(4-6-21)34(18-1-2-18)20-7-9-22(10-8-20)38-27(29,30)31/h7-10,13,16-19,21,23,32H,1-6,11-12,14-15H2/t16-,17+,19?,21?,23-/m0/s1
InChIKeyJGIQIDFXMDRFAT-FSLKDEJYSA-N
MW553.03 g/mol
LogP5.64
Rot. Bonds8

About 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

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 (PubChem CID 168964078) has the molecular formula C27H32ClF3N4O3 and a molecular weight of 553.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID168964078
Molecular FormulaC27H32ClF3N4O3
Molecular Weight553.03 g/mol
Exact Mass552.21
IUPAC Name4-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
SMILESO=c1c(Cl)c(NC[C@@H]2COC[C@@H]3C[C@H]23)cnn1C1CCC(N(c2ccc(OC(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C27H32ClF3N4O3/c28-25-24(32-12-17-15-37-14-16-11-23(16)17)13-33-35(26(25)36)21-5-3-19(4-6-21)34(18-1-2-18)20-7-9-22(10-8-20)38-27(29,30)31/h7-10,13,16-19,21,23,32H,1-6,11-12,14-15H2/t16-,17+,19?,21?,23-/m0/s1
InChIKeyJGIQIDFXMDRFAT-FSLKDEJYSA-N
XLogP5.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.03
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3R,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one
CID 170108892
4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
CID 168962906
4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide
CID 168964005
4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
CID 171823786
4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide
CID 171823792
4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963669
5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one
CID 171823787
4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one
CID 171823750
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168962925
4-chloro-2-[4-(4-cyclopropylanilino)cyclohexyl]-5-[[(3R,4S)-4-methoxyoxan-3-yl]methylamino]pyridazin-3-one
CID 168963118
4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
CID 168963773

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(Cl)c(NC[C@@H]2COC[C@@H]3C[C@H]23)cnn1C1CCC(N(c2ccc(OC(F)(F)F)cc2)C2CC2)CC1.
What is the InChIKey of 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?
The InChIKey is JGIQIDFXMDRFAT-FSLKDEJYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O3/c28-25-24(32-12-17-15-37-14-16-11-23(16)17)13-33-35(26(25)36)21-5-3-19(4-6-21)34(18-1-2-18)20-7-9-22(10-8-20)38-27(29,30)31/h7-10,13,16-19,21,23,32H,1-6,11-12,14-15H2/t16-,17+,19?,21?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.03 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168964078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).