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

C28H35ClF3N5O5 — CID 168963245

IUPAC4-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
SMILESO=c1c(Cl)c(NC[C@@H]2COC[C@@H]3C[C@H]23)cnn1C1CCC(N(C[C@H]2COCCO2)c2ccc(OC(F)(F)F)nc2)CC1
InChIInChI=1S/C28H35ClF3N5O5/c29-26-24(33-10-18-15-40-14-17-9-23(17)18)12-35-37(27(26)38)20-3-1-19(2-4-20)36(13-22-16-39-7-8-41-22)21-5-6-25(34-11-21)42-28(30,31)32/h5-6,11-12,17-20,22-23,33H,1-4,7-10,13-16H2/t17-,18+,19?,20?,22-,23-/m0/s1
InChIKeyROQYKIGOOLKNJU-DHKDHFDPSA-N
MW614.07 g/mol
LogP4.29
Rot. Bonds9

About 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

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 (PubChem CID 168963245) has the molecular formula C28H35ClF3N5O5 and a molecular weight of 614.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID168963245
Molecular FormulaC28H35ClF3N5O5
Molecular Weight614.07 g/mol
Exact Mass613.23
IUPAC Name4-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
SMILESO=c1c(Cl)c(NC[C@@H]2COC[C@@H]3C[C@H]23)cnn1C1CCC(N(C[C@H]2COCCO2)c2ccc(OC(F)(F)F)nc2)CC1
InChIInChI=1S/C28H35ClF3N5O5/c29-26-24(33-10-18-15-40-14-17-9-23(17)18)12-35-37(27(26)38)20-3-1-19(2-4-20)36(13-22-16-39-7-8-41-22)21-5-6-25(34-11-21)42-28(30,31)32/h5-6,11-12,17-20,22-23,33H,1-4,7-10,13-16H2/t17-,18+,19?,20?,22-,23-/m0/s1
InChIKeyROQYKIGOOLKNJU-DHKDHFDPSA-N
XLogP4.29
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.07
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 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-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3R,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one
CID 170108892
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-[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-[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-[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-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
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-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
CID 171823786
4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one
CID 168963881
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
4-chloro-5-(1,4-dioxan-2-ylmethylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115610747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(Cl)c(NC[C@@H]2COC[C@@H]3C[C@H]23)cnn1C1CCC(N(C[C@H]2COCCO2)c2ccc(OC(F)(F)F)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is ROQYKIGOOLKNJU-DHKDHFDPSA-N. The full InChI is InChI=1S/C28H35ClF3N5O5/c29-26-24(33-10-18-15-40-14-17-9-23(17)18)12-35-37(27(26)38)20-3-1-19(2-4-20)36(13-22-16-39-7-8-41-22)21-5-6-25(34-11-21)42-28(30,31)32/h5-6,11-12,17-20,22-23,33H,1-4,7-10,13-16H2/t17-,18+,19?,20?,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 614.07 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168963245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).