N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

C51H49F8N13 — CID 144749788

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccncn3)c3ccccc23)CC1.CN(Cc1ccc(F)nc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H24F4N6.C25H25F4N7/c1-35(15-17-6-7-18(27)14-22(17)26(28,29)30)19-9-12-36(13-10-19)25-21-5-3-2-4-20(21)24(33-34-25)23-8-11-31-16-32-23;1-34(15-16-7-8-21(26)31-23(16)25(27,28)29)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)22(32-33-24)20-9-12-30-35(20)2/h2-8,11,14,16,19H,9-10,12-13,15H2,1H3;3-9,12,17H,10-11,13-15H2,1-2H3
InChIKeyMNEGDMYPSUTISG-UHFFFAOYSA-N
MW996.03 g/mol
LogP10.03
Rot. Bonds10

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 144749788) has the molecular formula C51H49F8N13 and a molecular weight of 996.03 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
PubChem CID144749788
Molecular FormulaC51H49F8N13
Molecular Weight996.03 g/mol
Exact Mass995.41
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccncn3)c3ccccc23)CC1.CN(Cc1ccc(F)nc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H24F4N6.C25H25F4N7/c1-35(15-17-6-7-18(27)14-22(17)26(28,29)30)19-9-12-36(13-10-19)25-21-5-3-2-4-20(21)24(33-34-25)23-8-11-31-16-32-23;1-34(15-16-7-8-21(26)31-23(16)25(27,28)29)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)22(32-33-24)20-9-12-30-35(20)2/h2-8,11,14,16,19H,9-10,12-13,15H2,1H3;3-9,12,17H,10-11,13-15H2,1-2H3
InChIKeyMNEGDMYPSUTISG-UHFFFAOYSA-N
XLogP10.03
TPSA121.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.03
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine with MolForge

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Related Compounds

Tt-301
CID 54576073
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
7-{4-[(4-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}piperidin-1-yl)methyl]phenyl}-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11556452
3-Phenyl-4-(Pyridin-4-Yl)-6-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]pyridazine
CID 24743826
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526894
4-[4-[o-Tolyl(phenyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011475
1-Phenyl-4-[4-[phenyl(3-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011480
1-Phenyl-4-[4-[phenyl(4-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011481
1-Phenyl-4-[4-[phenyl(2-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011482
1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 132275094

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 144749788) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is CN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccncn3)c3ccccc23)CC1.CN(Cc1ccc(F)nc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is MNEGDMYPSUTISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6.C25H25F4N7/c1-35(15-17-6-7-18(27)14-22(17)26(28,29)30)19-9-12-36(13-10-19)25-21-5-3-2-4-20(21)24(33-34-25)23-8-11-31-16-32-23;1-34(15-16-7-8-21(26)31-23(16)25(27,28)29)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)22(32-33-24)20-9-12-30-35(20)2/h2-8,11,14,16,19H,9-10,12-13,15H2,1H3;3-9,12,17H,10-11,13-15H2,1-2H3.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 996.03 g/mol, XLogP of 10.03, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(4-pyrimidin-4-ylphthalazin-1-yl)piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 144749788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).