4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one

C18H21ClF3N5OS — CID 168963194

IUPAC4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one
SMILESCNc1cnn(C2CCN(SN(C)c3ccc(C(F)(F)F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C18H21ClF3N5OS/c1-23-15-11-24-27(17(28)16(15)19)14-7-9-26(10-8-14)29-25(2)13-5-3-12(4-6-13)18(20,21)22/h3-6,11,14,23H,7-10H2,1-2H3
InChIKeyLZUPGWGMSGUTJC-UHFFFAOYSA-N
MW447.91 g/mol
LogP4.29
Rot. Bonds5

About 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one

4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one (PubChem CID 168963194) has the molecular formula C18H21ClF3N5OS and a molecular weight of 447.91 g/mol. Its IUPAC name is 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one
PubChem CID168963194
Molecular FormulaC18H21ClF3N5OS
Molecular Weight447.91 g/mol
Exact Mass447.11
IUPAC Name4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one
SMILESCNc1cnn(C2CCN(SN(C)c3ccc(C(F)(F)F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C18H21ClF3N5OS/c1-23-15-11-24-27(17(28)16(15)19)14-7-9-26(10-8-14)29-25(2)13-5-3-12(4-6-13)18(20,21)22/h3-6,11,14,23H,7-10H2,1-2H3
InChIKeyLZUPGWGMSGUTJC-UHFFFAOYSA-N
XLogP4.29
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one
CID 168963468
4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
CID 168964240
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168962925
4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide
CID 171823792
4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one
CID 168963494
4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
CID 171823807
4-chloro-2-[4-(3,5-difluoro-N-methylanilino)phenyl]-5-(methylamino)pyridazin-3-one
CID 168964318
4-chloro-5-[[(1S,2S)-2-ethylsulfanylcyclohexyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 96529577
4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133357243
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[6-(dimethylamino)-3-pyridinyl]-N-methylpiperidine-1-sulfonamide
CID 168963776

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one (CID 168963194) is 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one is CNc1cnn(C2CCN(SN(C)c3ccc(C(F)(F)F)cc3)CC2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one?
The InChIKey is LZUPGWGMSGUTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5OS/c1-23-15-11-24-27(17(28)16(15)19)14-7-9-26(10-8-14)29-25(2)13-5-3-12(4-6-13)18(20,21)22/h3-6,11,14,23H,7-10H2,1-2H3.
What are the key properties of 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one?
4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one has a molecular weight of 447.91 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one is sourced from PubChem (CID 168963194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).