N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile

C28H35F5N6O2 — CID 171492914

IUPACN-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile
SMILESCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F.Cc1ccc(C#N)cn1
InChIInChI=1S/C21H29F5N4O2.C7H6N2/c1-3-5-10-29(9-4-2)19(32)14-12-30(11-8-20(14,22)23)15-7-6-13-16(21(24,25)26)18(31)28-27-17(13)15;1-6-2-3-7(4-8)5-9-6/h14-15H,3-12H2,1-2H3,(H,28,31);2-3,5H,1H3
InChIKeyIOPWDODLJIJUAK-UHFFFAOYSA-N
MW582.62 g/mol
LogP5.03
Rot. Bonds7

About N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile

N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile (PubChem CID 171492914) has the molecular formula C28H35F5N6O2 and a molecular weight of 582.62 g/mol. Its IUPAC name is N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound NameN-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile
PubChem CID171492914
Molecular FormulaC28H35F5N6O2
Molecular Weight582.62 g/mol
Exact Mass582.27
IUPAC NameN-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile
SMILESCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F.Cc1ccc(C#N)cn1
InChIInChI=1S/C21H29F5N4O2.C7H6N2/c1-3-5-10-29(9-4-2)19(32)14-12-30(11-8-20(14,22)23)15-7-6-13-16(21(24,25)26)18(31)28-27-17(13)15;1-6-2-3-7(4-8)5-9-6/h14-15H,3-12H2,1-2H3,(H,28,31);2-3,5H,1H3
InChIKeyIOPWDODLJIJUAK-UHFFFAOYSA-N
XLogP5.03
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 53203932
N~3~-Methyl-1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-N~3~-[2-(2-pyridyl)ethyl]-3-piperidinecarboxamide
CID 53203933
4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)pyridin-3-yl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138471941
4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483623
4-[(2R)-4-[(1S)-1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483626
4-[(2R)-4-[1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483903
4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483904
4-[(2R)-2-methyl-4-[1-[2-(2,2,2-trifluoroethyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138484111
4-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138484113
5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile
CID 138484304
4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 142547111
sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile
CID 153358207

Frequently Asked Questions

What is the IUPAC name of N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile?
The IUPAC name of N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile (CID 171492914) is N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile.
What is the SMILES notation for N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile?
The canonical SMILES for N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile is CCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F.Cc1ccc(C#N)cn1.
What is the InChIKey of N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile?
The InChIKey is IOPWDODLJIJUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F5N4O2.C7H6N2/c1-3-5-10-29(9-4-2)19(32)14-12-30(11-8-20(14,22)23)15-7-6-13-16(21(24,25)26)18(31)28-27-17(13)15;1-6-2-3-7(4-8)5-9-6/h14-15H,3-12H2,1-2H3,(H,28,31);2-3,5H,1H3.
What are the key properties of N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile?
N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile has a molecular weight of 582.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 171492914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).