4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one

C21H25ClF2N4O2 — CID 133376491

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCN(C3CCCCC3O)CC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C21H25ClF2N4O2/c22-20-16(12-25-28(21(20)30)17-6-5-13(23)11-15(17)24)26-14-7-9-27(10-8-14)18-3-1-2-4-19(18)29/h5-6,11-12,14,18-19,26,29H,1-4,7-10H2
InChIKeyCVAXUPXBKGXNNO-UHFFFAOYSA-N
MW438.91 g/mol
LogP3.34
Rot. Bonds4

About 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one (PubChem CID 133376491) has the molecular formula C21H25ClF2N4O2 and a molecular weight of 438.91 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one
PubChem CID133376491
Molecular FormulaC21H25ClF2N4O2
Molecular Weight438.91 g/mol
Exact Mass438.16
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCN(C3CCCCC3O)CC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C21H25ClF2N4O2/c22-20-16(12-25-28(21(20)30)17-6-5-13(23)11-15(17)24)26-14-7-9-27(10-8-14)18-3-1-2-4-19(18)29/h5-6,11-12,14,18-19,26,29H,1-4,7-10H2
InChIKeyCVAXUPXBKGXNNO-UHFFFAOYSA-N
XLogP3.34
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one (CID 133376491) is 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one is O=c1c(Cl)c(NC2CCN(C3CCCCC3O)CC2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one?
The InChIKey is CVAXUPXBKGXNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O2/c22-20-16(12-25-28(21(20)30)17-6-5-13(23)11-15(17)24)26-14-7-9-27(10-8-14)18-3-1-2-4-19(18)29/h5-6,11-12,14,18-19,26,29H,1-4,7-10H2.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one has a molecular weight of 438.91 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one is sourced from PubChem (CID 133376491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).