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

C27H35Cl2FN4O4 — CID 170107674

IUPAC4-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
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1C1CCC(N(C[C@H]2COCCO2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35Cl2FN4O4/c28-19-2-4-20(5-3-19)33(15-23-16-36-12-13-38-23)21-6-8-22(9-7-21)34-26(35)25(29)24(14-32-34)31-17-27(30)10-1-11-37-18-27/h2-5,14,21-23,31H,1,6-13,15-18H2/t21?,22?,23-,27-/m0/s1
InChIKeyZBWLSRFHGRSLEU-GNKLEABSSA-N
MW569.51 g/mol
LogP4.89
Rot. Bonds8

About 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

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 (PubChem CID 170107674) has the molecular formula C27H35Cl2FN4O4 and a molecular weight of 569.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170107674
Molecular FormulaC27H35Cl2FN4O4
Molecular Weight569.51 g/mol
Exact Mass568.20
IUPAC Name4-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
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1C1CCC(N(C[C@H]2COCCO2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35Cl2FN4O4/c28-19-2-4-20(5-3-19)33(15-23-16-36-12-13-38-23)21-6-8-22(9-7-21)34-26(35)25(29)24(14-32-34)31-17-27(30)10-1-11-37-18-27/h2-5,14,21-23,31H,1,6-13,15-18H2/t21?,22?,23-,27-/m0/s1
InChIKeyZBWLSRFHGRSLEU-GNKLEABSSA-N
XLogP4.89
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1C1CCC(N(C[C@H]2COCCO2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is ZBWLSRFHGRSLEU-GNKLEABSSA-N. The full InChI is InChI=1S/C27H35Cl2FN4O4/c28-19-2-4-20(5-3-19)33(15-23-16-36-12-13-38-23)21-6-8-22(9-7-21)34-26(35)25(29)24(14-32-34)31-17-27(30)10-1-11-37-18-27/h2-5,14,21-23,31H,1,6-13,15-18H2/t21?,22?,23-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 569.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170107674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).