deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid

C40H51F4N7O7S2 — CID 159046087

IUPACdeuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cnn1.Cc1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cnn1.Cc1cccc(S(=O)(=O)C(C)(F)C2CCNCC2)c1.[2H]CF
InChIInChI=1S/C19H22F2N4O3S.C14H20FNO2S.C6H6N2O2.CH3F/c1-13-10-16(12-22-24-13)23-18(26)25-8-6-14(7-9-25)19(2,21)29(27,28)17-5-3-4-15(20)11-17;1-11-4-3-5-13(10-11)19(17,18)14(2,15)12-6-8-16-9-7-12;1-4-2-5(6(9)10)3-7-8-4;1-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,23,24,26);3-5,10,12,16H,6-9H2,1-2H3;2-3H,1H3,(H,9,10);1H3/i;;;1D
InChIKeyJWRCJQNESRHCHR-PBJKEDEQSA-N
MW883.02 g/mol
LogP6.85
Rot. Bonds8

About deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid

deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid (PubChem CID 159046087) has the molecular formula C40H51F4N7O7S2 and a molecular weight of 883.02 g/mol. Its IUPAC name is deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Namedeuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid
PubChem CID159046087
Molecular FormulaC40H51F4N7O7S2
Molecular Weight883.02 g/mol
Exact Mass882.33
IUPAC Namedeuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cnn1.Cc1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cnn1.Cc1cccc(S(=O)(=O)C(C)(F)C2CCNCC2)c1.[2H]CF
InChIInChI=1S/C19H22F2N4O3S.C14H20FNO2S.C6H6N2O2.CH3F/c1-13-10-16(12-22-24-13)23-18(26)25-8-6-14(7-9-25)19(2,21)29(27,28)17-5-3-4-15(20)11-17;1-11-4-3-5-13(10-11)19(17,18)14(2,15)12-6-8-16-9-7-12;1-4-2-5(6(9)10)3-7-8-4;1-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,23,24,26);3-5,10,12,16H,6-9H2,1-2H3;2-3H,1H3,(H,9,10);1H3/i;;;1D
InChIKeyJWRCJQNESRHCHR-PBJKEDEQSA-N
XLogP6.85
TPSA201.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid with MolForge

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Related Compounds

4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 157096892
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(5-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430795
N-(6-cyano-3-pyridinyl)-4-[(1R)-1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carboxamide
CID 122430747
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
CID 122430326
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 160806713
tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
CID 122424446
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
CID 139451750
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424290
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-4-hydroxy-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430517
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
5-[4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-2-methylpyrimidine
CID 155253220

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid?
The IUPAC name of deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid (CID 159046087) is deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid.
What is the SMILES notation for deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid?
The canonical SMILES for deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid is Cc1cc(C(=O)O)cnn1.Cc1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cnn1.Cc1cccc(S(=O)(=O)C(C)(F)C2CCNCC2)c1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid?
The InChIKey is JWRCJQNESRHCHR-PBJKEDEQSA-N. The full InChI is InChI=1S/C19H22F2N4O3S.C14H20FNO2S.C6H6N2O2.CH3F/c1-13-10-16(12-22-24-13)23-18(26)25-8-6-14(7-9-25)19(2,21)29(27,28)17-5-3-4-15(20)11-17;1-11-4-3-5-13(10-11)19(17,18)14(2,15)12-6-8-16-9-7-12;1-4-2-5(6(9)10)3-7-8-4;1-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,23,24,26);3-5,10,12,16H,6-9H2,1-2H3;2-3H,1H3,(H,9,10);1H3/i;;;1D.
What are the key properties of deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid?
deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid has a molecular weight of 883.02 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid is sourced from PubChem (CID 159046087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).