4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C18H20ClF3N4OS — CID 96529577

IUPAC4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCCS[C@H]1CCCC[C@@H]1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C18H20ClF3N4OS/c1-2-28-14-6-4-3-5-12(14)25-13-10-24-26(17(27)16(13)19)15-8-7-11(9-23-15)18(20,21)22/h7-10,12,14,25H,2-6H2,1H3/t12-,14-/m0/s1
InChIKeyMVCQEDMQWARRNW-JSGCOSHPSA-N
MW432.90 g/mol
LogP4.78
Rot. Bonds5

About 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 96529577) has the molecular formula C18H20ClF3N4OS and a molecular weight of 432.90 g/mol. Its IUPAC name is 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID96529577
Molecular FormulaC18H20ClF3N4OS
Molecular Weight432.90 g/mol
Exact Mass432.10
IUPAC Name4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCCS[C@H]1CCCC[C@@H]1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C18H20ClF3N4OS/c1-2-28-14-6-4-3-5-12(14)25-13-10-24-26(17(27)16(13)19)15-8-7-11(9-23-15)18(20,21)22/h7-10,12,14,25H,2-6H2,1H3/t12-,14-/m0/s1
InChIKeyMVCQEDMQWARRNW-JSGCOSHPSA-N
XLogP4.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133357243
N-(2-ethylsulfanylcyclopentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 103804882
4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133460033
3-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 60507712
4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 25470822
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]ethyl]acetamide
CID 17419898
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-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55827414
4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60503092
4-chloro-5-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60507259
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-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 96529577) is 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CCS[C@H]1CCCC[C@@H]1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is MVCQEDMQWARRNW-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H20ClF3N4OS/c1-2-28-14-6-4-3-5-12(14)25-13-10-24-26(17(27)16(13)19)15-8-7-11(9-23-15)18(20,21)22/h7-10,12,14,25H,2-6H2,1H3/t12-,14-/m0/s1.
What are the key properties of 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 432.90 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 96529577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).