4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile

C22H24ClF2N5O4S — CID 168962978

IUPAC4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(n3ncc(NC[C@H]4COCCC4(F)F)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C22H24ClF2N5O4S/c23-20-19(27-12-16-14-34-10-7-22(16,24)25)13-28-30(21(20)31)17-5-8-29(9-6-17)35(32,33)18-3-1-15(11-26)2-4-18/h1-4,13,16-17,27H,5-10,12,14H2/t16-/m0/s1
InChIKeyXBCSSMMSXKNONT-INIZCTEOSA-N
MW527.98 g/mol
LogP2.88
Rot. Bonds6

About 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 168962978) has the molecular formula C22H24ClF2N5O4S and a molecular weight of 527.98 g/mol. Its IUPAC name is 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID168962978
Molecular FormulaC22H24ClF2N5O4S
Molecular Weight527.98 g/mol
Exact Mass527.12
IUPAC Name4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(n3ncc(NC[C@H]4COCCC4(F)F)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C22H24ClF2N5O4S/c23-20-19(27-12-16-14-34-10-7-22(16,24)25)13-28-30(21(20)31)17-5-8-29(9-6-17)35(32,33)18-3-1-15(11-26)2-4-18/h1-4,13,16-17,27H,5-10,12,14H2/t16-/m0/s1
InChIKeyXBCSSMMSXKNONT-INIZCTEOSA-N
XLogP2.88
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
CID 168964240
4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 168964063
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
CID 168963843
4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
CID 174314357
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
CID 168962983
2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
CID 171823840
4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile
CID 168964306
4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 168964543
4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963684
4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
CID 171823786

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 168962978) is 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(n3ncc(NC[C@H]4COCCC4(F)F)c(Cl)c3=O)CC2)cc1.
What is the InChIKey of 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is XBCSSMMSXKNONT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24ClF2N5O4S/c23-20-19(27-12-16-14-34-10-7-22(16,24)25)13-28-30(21(20)31)17-5-8-29(9-6-17)35(32,33)18-3-1-15(11-26)2-4-18/h1-4,13,16-17,27H,5-10,12,14H2/t16-/m0/s1.
What are the key properties of 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 527.98 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 168962978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).