3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile

C19H13ClF3N5O — CID 55600039

IUPAC3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C19H13ClF3N5O/c1-27(11-13-4-2-3-12(7-13)8-24)15-10-26-28(18(29)17(15)20)16-6-5-14(9-25-16)19(21,22)23/h2-7,9-10H,11H2,1H3
InChIKeyDLCCTWPYVNLBEF-UHFFFAOYSA-N
MW419.79 g/mol
LogP3.81
Rot. Bonds4

About 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile

3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile (PubChem CID 55600039) has the molecular formula C19H13ClF3N5O and a molecular weight of 419.79 g/mol. Its IUPAC name is 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile
PubChem CID55600039
Molecular FormulaC19H13ClF3N5O
Molecular Weight419.79 g/mol
Exact Mass419.08
IUPAC Name3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C19H13ClF3N5O/c1-27(11-13-4-2-3-12(7-13)8-24)15-10-26-28(18(29)17(15)20)16-6-5-14(9-25-16)19(21,22)23/h2-7,9-10H,11H2,1H3
InChIKeyDLCCTWPYVNLBEF-UHFFFAOYSA-N
XLogP3.81
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile (CID 55600039) is 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile?
The InChIKey is DLCCTWPYVNLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O/c1-27(11-13-4-2-3-12(7-13)8-24)15-10-26-28(18(29)17(15)20)16-6-5-14(9-25-16)19(21,22)23/h2-7,9-10H,11H2,1H3.
What are the key properties of 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile?
3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile has a molecular weight of 419.79 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 55600039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).