5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one

C15H14Cl2F3N5O — CID 26448464

IUPAC5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl
InChIInChI=1S/C15H14Cl2F3N5O/c16-10-6-9(15(18,19)20)7-21-13(10)25-3-1-2-24(4-5-25)11-8-22-23-14(26)12(11)17/h6-8H,1-5H2,(H,23,26)
InChIKeyVQRJBFQSKGCDGQ-UHFFFAOYSA-N
MW408.21 g/mol
LogP3.21
Rot. Bonds2

About 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one (PubChem CID 26448464) has the molecular formula C15H14Cl2F3N5O and a molecular weight of 408.21 g/mol. Its IUPAC name is 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
PubChem CID26448464
Molecular FormulaC15H14Cl2F3N5O
Molecular Weight408.21 g/mol
Exact Mass407.05
IUPAC Name5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl
InChIInChI=1S/C15H14Cl2F3N5O/c16-10-6-9(15(18,19)20)7-21-13(10)25-3-1-2-24(4-5-25)11-8-22-23-14(26)12(11)17/h6-8H,1-5H2,(H,23,26)
InChIKeyVQRJBFQSKGCDGQ-UHFFFAOYSA-N
XLogP3.21
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one (CID 26448464) is 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The InChIKey is VQRJBFQSKGCDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N5O/c16-10-6-9(15(18,19)20)7-21-13(10)25-3-1-2-24(4-5-25)11-8-22-23-14(26)12(11)17/h6-8H,1-5H2,(H,23,26).
What are the key properties of 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one has a molecular weight of 408.21 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 26448464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).