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

C29H38ClF3N4O5 — CID 170108892

IUPAC4-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
SMILESC[C@@H]1CCOC[C@H]1CNc1cnn(C2CCC(N(C[C@@H]3COCCO3)c3ccc(OC(F)(F)F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C29H38ClF3N4O5/c1-19-10-11-39-17-20(19)14-34-26-15-35-37(28(38)27(26)30)23-4-2-21(3-5-23)36(16-25-18-40-12-13-41-25)22-6-8-24(9-7-22)42-29(31,32)33/h6-9,15,19-21,23,25,34H,2-5,10-14,16-18H2,1H3/t19-,20-,21?,23?,25-/m1/s1
InChIKeyNXXFAZYKFREMHN-GNWCHVCGSA-N
MW615.09 g/mol
LogP5.29
Rot. Bonds9

About 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

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 (PubChem CID 170108892) has the molecular formula C29H38ClF3N4O5 and a molecular weight of 615.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170108892
Molecular FormulaC29H38ClF3N4O5
Molecular Weight615.09 g/mol
Exact Mass614.25
IUPAC Name4-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
SMILESC[C@@H]1CCOC[C@H]1CNc1cnn(C2CCC(N(C[C@@H]3COCCO3)c3ccc(OC(F)(F)F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C29H38ClF3N4O5/c1-19-10-11-39-17-20(19)14-34-26-15-35-37(28(38)27(26)30)23-4-2-21(3-5-23)36(16-25-18-40-12-13-41-25)22-6-8-24(9-7-22)42-29(31,32)33/h6-9,15,19-21,23,25,34H,2-5,10-14,16-18H2,1H3/t19-,20-,21?,23?,25-/m1/s1
InChIKeyNXXFAZYKFREMHN-GNWCHVCGSA-N
XLogP5.29
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-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-[4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
CID 170107674
4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963669
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-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one
CID 171823750
4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
CID 171823786
4-chloro-2-[4-(4-cyclopropylanilino)cyclohexyl]-5-[[(3R,4S)-4-methoxyoxan-3-yl]methylamino]pyridazin-3-one
CID 168963118
4-chloro-5-(1,4-dioxan-2-ylmethylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115610747
4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide
CID 171823792
4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 168964543

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCOC[C@H]1CNc1cnn(C2CCC(N(C[C@@H]3COCCO3)c3ccc(OC(F)(F)F)cc3)CC2)c(=O)c1Cl.
What is the InChIKey of 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?
The InChIKey is NXXFAZYKFREMHN-GNWCHVCGSA-N. The full InChI is InChI=1S/C29H38ClF3N4O5/c1-19-10-11-39-17-20(19)14-34-26-15-35-37(28(38)27(26)30)23-4-2-21(3-5-23)36(16-25-18-40-12-13-41-25)22-6-8-24(9-7-22)42-29(31,32)33/h6-9,15,19-21,23,25,34H,2-5,10-14,16-18H2,1H3/t19-,20-,21?,23?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 615.09 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170108892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).