4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C20H13ClF3N5O — CID 133277489

IUPAC4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2cccc3cccnc23)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H13ClF3N5O/c21-17-15(26-9-13-4-1-3-12-5-2-8-25-18(12)13)11-28-29(19(17)30)16-7-6-14(10-27-16)20(22,23)24/h1-8,10-11,26H,9H2
InChIKeyJTWSWUFUXAALSS-UHFFFAOYSA-N
MW431.81 g/mol
LogP4.46
Rot. Bonds4

About 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 133277489) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID133277489
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2cccc3cccnc23)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H13ClF3N5O/c21-17-15(26-9-13-4-1-3-12-5-2-8-25-18(12)13)11-28-29(19(17)30)16-7-6-14(10-27-16)20(22,23)24/h1-8,10-11,26H,9H2
InChIKeyJTWSWUFUXAALSS-UHFFFAOYSA-N
XLogP4.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60504252
4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 137271819
methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
CID 133277487
4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60503092
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24656839
3-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 60507712
5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile
CID 133299904
4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55447209
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133337934
4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133460033
N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 31666771

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 133277489) is 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(NCc2cccc3cccnc23)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is JTWSWUFUXAALSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-17-15(26-9-13-4-1-3-12-5-2-8-25-18(12)13)11-28-29(19(17)30)16-7-6-14(10-27-16)20(22,23)24/h1-8,10-11,26H,9H2.
What are the key properties of 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 431.81 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 133277489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).