4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C17H13ClF3N5O2 — CID 24656839

IUPAC4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOc1cc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)ccn1
InChIInChI=1S/C17H13ClF3N5O2/c1-28-14-6-10(4-5-22-14)7-23-12-9-25-26(16(27)15(12)18)13-3-2-11(8-24-13)17(19,20)21/h2-6,8-9,23H,7H2,1H3
InChIKeyQMESJLUAQWPFNV-UHFFFAOYSA-N
MW411.77 g/mol
LogP3.32
Rot. Bonds5

About 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 24656839) has the molecular formula C17H13ClF3N5O2 and a molecular weight of 411.77 g/mol. Its IUPAC name is 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID24656839
Molecular FormulaC17H13ClF3N5O2
Molecular Weight411.77 g/mol
Exact Mass411.07
IUPAC Name4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOc1cc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)ccn1
InChIInChI=1S/C17H13ClF3N5O2/c1-28-14-6-10(4-5-22-14)7-23-12-9-25-26(16(27)15(12)18)13-3-2-11(8-24-13)17(19,20)21/h2-6,8-9,23H,7H2,1H3
InChIKeyQMESJLUAQWPFNV-UHFFFAOYSA-N
XLogP3.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 24656839) is 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is COc1cc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)ccn1.
What is the InChIKey of 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is QMESJLUAQWPFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2/c1-28-14-6-10(4-5-22-14)7-23-12-9-25-26(16(27)15(12)18)13-3-2-11(8-24-13)17(19,20)21/h2-6,8-9,23H,7H2,1H3.
What are the key properties of 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 411.77 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 24656839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).