N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine

C23H23F4N5O — CID 176638188

IUPACN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2F)c2cc(N3CC4CC(C3)O4)ccc12
InChIInChI=1S/C23H23F4N5O/c1-11(18-5-13(28)6-20(21(18)24)23(25,26)27)29-22-19-7-14(3-4-17(19)12(2)30-31-22)32-9-15-8-16(10-32)33-15/h3-7,11,15-16H,8-10,28H2,1-2H3,(H,29,31)/t11-,15?,16?/m1/s1
InChIKeyKYDOLLDVPNOMCH-VHWKEVPUSA-N
MW461.46 g/mol
LogP4.83
Rot. Bonds4

About N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine

N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine (PubChem CID 176638188) has the molecular formula C23H23F4N5O and a molecular weight of 461.46 g/mol. Its IUPAC name is N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine
PubChem CID176638188
Molecular FormulaC23H23F4N5O
Molecular Weight461.46 g/mol
Exact Mass461.18
IUPAC NameN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2F)c2cc(N3CC4CC(C3)O4)ccc12
InChIInChI=1S/C23H23F4N5O/c1-11(18-5-13(28)6-20(21(18)24)23(25,26)27)29-22-19-7-14(3-4-17(19)12(2)30-31-22)32-9-15-8-16(10-32)33-15/h3-7,11,15-16H,8-10,28H2,1-2H3,(H,29,31)/t11-,15?,16?/m1/s1
InChIKeyKYDOLLDVPNOMCH-VHWKEVPUSA-N
XLogP4.83
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine 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 N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine?
The IUPAC name of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine (CID 176638188) is N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine?
The canonical SMILES for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2F)c2cc(N3CC4CC(C3)O4)ccc12.
What is the InChIKey of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine?
The InChIKey is KYDOLLDVPNOMCH-VHWKEVPUSA-N. The full InChI is InChI=1S/C23H23F4N5O/c1-11(18-5-13(28)6-20(21(18)24)23(25,26)27)29-22-19-7-14(3-4-17(19)12(2)30-31-22)32-9-15-8-16(10-32)33-15/h3-7,11,15-16H,8-10,28H2,1-2H3,(H,29,31)/t11-,15?,16?/m1/s1.
What are the key properties of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine?
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine has a molecular weight of 461.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phthalazin-1-amine is sourced from PubChem (CID 176638188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).