sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate

C69H74BF14N16NaO5 — CID 160814003

IUPACsodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc(F)cc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc(N)cc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc([N+]#N)cc1C(F)(F)F.F[B-](F)(F)F.O=N[O-].[Na+]
InChIInChI=1S/C23H24F4N4O.C23H24F3N6O.C23H26F3N5O.BF4.HNO2.Na/c1-13-19(10-16(24)11-21(13)23(25,26)27)14(2)28-22-20-12-17(31-6-8-32-9-7-31)4-5-18(20)15(3)29-30-22;1-13-19(10-16(29-27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(32-6-8-33-9-7-32)4-5-18(20)15(3)30-31-22;1-13-19(10-16(27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(31-6-8-32-9-7-31)4-5-18(20)15(3)29-30-22;2-1(3,4)5;2-1-3;/h4-5,10-12,14H,6-9H2,1-3H3,(H,28,30);4-5,10-12,14H,6-9H2,1-3H3,(H,28,31);4-5,10-12,14H,6-9,27H2,1-3H3,(H,28,30);;(H,2,3);/q;+1;;-1;;+1/p-1/t3*14-;;;/m111.../s1
InChIKeySEQZATFZYPXRMC-QQZHIAGMSA-M
MW1507.23 g/mol
LogP14.59
Rot. Bonds12

About sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate

sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate (PubChem CID 160814003) has the molecular formula C69H74BF14N16NaO5 and a molecular weight of 1507.23 g/mol. Its IUPAC name is sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate.

Molecular Properties

Compound Namesodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate
PubChem CID160814003
Molecular FormulaC69H74BF14N16NaO5
Molecular Weight1507.23 g/mol
Exact Mass1506.58
IUPAC Namesodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc(F)cc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc(N)cc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc([N+]#N)cc1C(F)(F)F.F[B-](F)(F)F.O=N[O-].[Na+]
InChIInChI=1S/C23H24F4N4O.C23H24F3N6O.C23H26F3N5O.BF4.HNO2.Na/c1-13-19(10-16(24)11-21(13)23(25,26)27)14(2)28-22-20-12-17(31-6-8-32-9-7-31)4-5-18(20)15(3)29-30-22;1-13-19(10-16(29-27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(32-6-8-33-9-7-32)4-5-18(20)15(3)30-31-22;1-13-19(10-16(27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(31-6-8-32-9-7-31)4-5-18(20)15(3)29-30-22;2-1(3,4)5;2-1-3;/h4-5,10-12,14H,6-9H2,1-3H3,(H,28,30);4-5,10-12,14H,6-9H2,1-3H3,(H,28,31);4-5,10-12,14H,6-9,27H2,1-3H3,(H,28,30);;(H,2,3);/q;+1;;-1;;+1/p-1/t3*14-;;;/m111.../s1
InChIKeySEQZATFZYPXRMC-QQZHIAGMSA-M
XLogP14.59
TPSA257.50 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.23
LogP ≤ 514.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate?
The IUPAC name of sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate (CID 160814003) is sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate.
What is the SMILES notation for sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate?
The canonical SMILES for sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc(F)cc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc(N)cc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc([N+]#N)cc1C(F)(F)F.F[B-](F)(F)F.O=N[O-].[Na+].
What is the InChIKey of sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate?
The InChIKey is SEQZATFZYPXRMC-QQZHIAGMSA-M. The full InChI is InChI=1S/C23H24F4N4O.C23H24F3N6O.C23H26F3N5O.BF4.HNO2.Na/c1-13-19(10-16(24)11-21(13)23(25,26)27)14(2)28-22-20-12-17(31-6-8-32-9-7-31)4-5-18(20)15(3)29-30-22;1-13-19(10-16(29-27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(32-6-8-33-9-7-32)4-5-18(20)15(3)30-31-22;1-13-19(10-16(27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(31-6-8-32-9-7-31)4-5-18(20)15(3)29-30-22;2-1(3,4)5;2-1-3;/h4-5,10-12,14H,6-9H2,1-3H3,(H,28,30);4-5,10-12,14H,6-9H2,1-3H3,(H,28,31);4-5,10-12,14H,6-9,27H2,1-3H3,(H,28,30);;(H,2,3);/q;+1;;-1;;+1/p-1/t3*14-;;;/m111.../s1.
What are the key properties of sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate?
sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate has a molecular weight of 1507.23 g/mol, XLogP of 14.59, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine;4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium;nitrite;tetrafluoroborate is sourced from PubChem (CID 160814003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).