4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile

C25H30ClN5O4S — CID 171823795

IUPAC4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
SMILESN#Cc1ccc(N(C2CC2)C2CCC(n3ncc(NCC4COCCS4(=O)=O)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C25H30ClN5O4S/c26-24-23(28-14-22-16-35-11-12-36(22,33)34)15-29-31(25(24)32)21-9-7-20(8-10-21)30(19-5-6-19)18-3-1-17(13-27)2-4-18/h1-4,15,19-22,28H,5-12,14,16H2
InChIKeyIMOIBGBEWQMZHH-UHFFFAOYSA-N
MW532.07 g/mol
LogP3.15
Rot. Bonds7

About 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile

4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile (PubChem CID 171823795) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
PubChem CID171823795
Molecular FormulaC25H30ClN5O4S
Molecular Weight532.07 g/mol
Exact Mass531.17
IUPAC Name4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
SMILESN#Cc1ccc(N(C2CC2)C2CCC(n3ncc(NCC4COCCS4(=O)=O)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C25H30ClN5O4S/c26-24-23(28-14-22-16-35-11-12-36(22,33)34)15-29-31(25(24)32)21-9-7-20(8-10-21)30(19-5-6-19)18-3-1-17(13-27)2-4-18/h1-4,15,19-22,28H,5-12,14,16H2
InChIKeyIMOIBGBEWQMZHH-UHFFFAOYSA-N
XLogP3.15
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.07
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile with MolForge

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Related Compounds

4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide
CID 168963372
4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide
CID 168963588
4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide
CID 168964404
4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 171823745
4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
CID 171823746
4-[[4-[5-Chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
CID 171823751
4-[[4-[5-Chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
CID 171823753
5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline
CID 171823763
4-[5-chloro-6-oxo-4-[[(3S,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 171823767
4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 171823778
4-[5-chloro-6-oxo-4-[[(3S,4R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 171823781
4-[5-chloro-6-oxo-4-[[(3R,4S)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 171823798

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile (CID 171823795) is 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile is N#Cc1ccc(N(C2CC2)C2CCC(n3ncc(NCC4COCCS4(=O)=O)c(Cl)c3=O)CC2)cc1.
What is the InChIKey of 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile?
The InChIKey is IMOIBGBEWQMZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c26-24-23(28-14-22-16-35-11-12-36(22,33)34)15-29-31(25(24)32)21-9-7-20(8-10-21)30(19-5-6-19)18-3-1-17(13-27)2-4-18/h1-4,15,19-22,28H,5-12,14,16H2.
What are the key properties of 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile?
4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile has a molecular weight of 532.07 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile is sourced from PubChem (CID 171823795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).