4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one

C19H24ClFN4O3S — CID 168963494

IUPAC4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCN(S(=O)c3ccc(OC(C)C)cc3F)CC2)c(=O)c1Cl
InChIInChI=1S/C19H24ClFN4O3S/c1-12(2)28-14-4-5-17(15(21)10-14)29(27)24-8-6-13(7-9-24)25-19(26)18(20)16(22-3)11-23-25/h4-5,10-13,22H,6-9H2,1-3H3
InChIKeyWGUGUGJBNYUSEE-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.22
Rot. Bonds6

About 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one

4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one (PubChem CID 168963494) has the molecular formula C19H24ClFN4O3S and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one
PubChem CID168963494
Molecular FormulaC19H24ClFN4O3S
Molecular Weight442.94 g/mol
Exact Mass442.12
IUPAC Name4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCN(S(=O)c3ccc(OC(C)C)cc3F)CC2)c(=O)c1Cl
InChIInChI=1S/C19H24ClFN4O3S/c1-12(2)28-14-4-5-17(15(21)10-14)29(27)24-8-6-13(7-9-24)25-19(26)18(20)16(22-3)11-23-25/h4-5,10-13,22H,6-9H2,1-3H3
InChIKeyWGUGUGJBNYUSEE-UHFFFAOYSA-N
XLogP3.22
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one
CID 168963194
N-(2-fluoro-4-propan-2-yloxyphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111113108
N-(2-fluoro-4-propan-2-yloxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 119308648
4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
CID 66671800
(3S)-3-acetamido-N-(2-fluoro-4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 95322997
propan-2-yl 4-[4-(4-ethoxy-2-fluorophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514107
4-chloro-2-[4-(3,5-difluoro-N-methylanilino)phenyl]-5-(methylamino)pyridazin-3-one
CID 168964318
2-(methylamino)-5-propan-2-yloxybenzaldehyde
CID 121219252
2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-5-propan-2-yloxybenzoic acid
CID 167955045
N-(2-fluoro-4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 119757906
1-(2-fluoro-4-propan-2-yloxyphenyl)-3-[(3R)-2-oxoazepan-3-yl]urea
CID 95601505
4-(difluoromethoxy)-2-fluoro-N-methylaniline
CID 131040110

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one (CID 168963494) is 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one is CNc1cnn(C2CCN(S(=O)c3ccc(OC(C)C)cc3F)CC2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one?
The InChIKey is WGUGUGJBNYUSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O3S/c1-12(2)28-14-4-5-17(15(21)10-14)29(27)24-8-6-13(7-9-24)25-19(26)18(20)16(22-3)11-23-25/h4-5,10-13,22H,6-9H2,1-3H3.
What are the key properties of 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one?
4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one has a molecular weight of 442.94 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]-5-(methylamino)pyridazin-3-one is sourced from PubChem (CID 168963494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).