4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile

C17H14Cl2F3N5OS — CID 171823807

IUPAC4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(SN2CCC(n3ncc(Cl)c(Cl)c3=O)CC2)C(F)F)c(F)c1
InChIInChI=1S/C17H14Cl2F3N5OS/c18-12-9-24-26(16(28)15(12)19)11-3-5-25(6-4-11)29-27(17(21)22)14-2-1-10(8-23)7-13(14)20/h1-2,7,9,11,17H,3-6H2
InChIKeyOVKPWWZZMRTOLZ-UHFFFAOYSA-N
MW464.30 g/mol
LogP4.49
Rot. Bonds5

About 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile

4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile (PubChem CID 171823807) has the molecular formula C17H14Cl2F3N5OS and a molecular weight of 464.30 g/mol. Its IUPAC name is 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
PubChem CID171823807
Molecular FormulaC17H14Cl2F3N5OS
Molecular Weight464.30 g/mol
Exact Mass463.02
IUPAC Name4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N(SN2CCC(n3ncc(Cl)c(Cl)c3=O)CC2)C(F)F)c(F)c1
InChIInChI=1S/C17H14Cl2F3N5OS/c18-12-9-24-26(16(28)15(12)19)11-3-5-25(6-4-11)29-27(17(21)22)14-2-1-10(8-23)7-13(14)20/h1-2,7,9,11,17H,3-6H2
InChIKeyOVKPWWZZMRTOLZ-UHFFFAOYSA-N
XLogP4.49
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
CID 168962983
4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
CID 168964240
5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one
CID 168963468
4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 168962978
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
4,5-dichloro-2-[4-[4-(fluoromethoxy)anilino]cyclohexyl]pyridazin-3-one
CID 171823808
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile
CID 168964261
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
CID 114485136
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
CID 168963843
3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile
CID 71999552

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile (CID 171823807) is 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile is N#Cc1ccc(N(SN2CCC(n3ncc(Cl)c(Cl)c3=O)CC2)C(F)F)c(F)c1.
What is the InChIKey of 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?
The InChIKey is OVKPWWZZMRTOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3N5OS/c18-12-9-24-26(16(28)15(12)19)11-3-5-25(6-4-11)29-27(17(21)22)14-2-1-10(8-23)7-13(14)20/h1-2,7,9,11,17H,3-6H2.
What are the key properties of 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?
4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile has a molecular weight of 464.30 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 171823807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).