4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one

C20H26ClFN4O — CID 170113413

IUPAC4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCC(N(c3ccc(F)cc3)C(C)C)CC2)c(=O)c1Cl
InChIInChI=1S/C20H26ClFN4O/c1-13(2)25(15-6-4-14(22)5-7-15)16-8-10-17(11-9-16)26-20(27)19(21)18(23-3)12-24-26/h4-7,12-13,16-17,23H,8-11H2,1-3H3
InChIKeyVODUINCBUWNHBD-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.48
Rot. Bonds5

About 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one

4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one (PubChem CID 170113413) has the molecular formula C20H26ClFN4O and a molecular weight of 392.91 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one
PubChem CID170113413
Molecular FormulaC20H26ClFN4O
Molecular Weight392.91 g/mol
Exact Mass392.18
IUPAC Name4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCC(N(c3ccc(F)cc3)C(C)C)CC2)c(=O)c1Cl
InChIInChI=1S/C20H26ClFN4O/c1-13(2)25(15-6-4-14(22)5-7-15)16-8-10-17(11-9-16)26-20(27)19(21)18(23-3)12-24-26/h4-7,12-13,16-17,23H,8-11H2,1-3H3
InChIKeyVODUINCBUWNHBD-UHFFFAOYSA-N
XLogP4.48
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one (CID 170113413) is 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one is CNc1cnn(C2CCC(N(c3ccc(F)cc3)C(C)C)CC2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one?
The InChIKey is VODUINCBUWNHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O/c1-13(2)25(15-6-4-14(22)5-7-15)16-8-10-17(11-9-16)26-20(27)19(21)18(23-3)12-24-26/h4-7,12-13,16-17,23H,8-11H2,1-3H3.
What are the key properties of 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one?
4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one has a molecular weight of 392.91 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one is sourced from PubChem (CID 170113413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).