tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate

C24H24F4N4O2 — CID 169259258

IUPACtert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccc(F)c23)C1
InChIInChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-12-11-16(13-32)29-21-19-17(5-4-6-18(19)25)20(30-31-21)14-7-9-15(10-8-14)24(26,27)28/h4-10,16H,11-13H2,1-3H3,(H,29,31)/t16-/m0/s1
InChIKeyRYXMDWNXZYWLRL-INIZCTEOSA-N
MW476.47 g/mol
LogP5.88
Rot. Bonds3

About tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 169259258) has the molecular formula C24H24F4N4O2 and a molecular weight of 476.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
PubChem CID169259258
Molecular FormulaC24H24F4N4O2
Molecular Weight476.47 g/mol
Exact Mass476.18
IUPAC Nametert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccc(F)c23)C1
InChIInChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-12-11-16(13-32)29-21-19-17(5-4-6-18(19)25)20(30-31-21)14-7-9-15(10-8-14)24(26,27)28/h4-10,16H,11-13H2,1-3H3,(H,29,31)/t16-/m0/s1
InChIKeyRYXMDWNXZYWLRL-INIZCTEOSA-N
XLogP5.88
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate
CID 169259457
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
CID 169259566
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
CID 169259222
tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259238
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate
CID 71150356
tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate (CID 169259258) is tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccc(F)c23)C1.
What is the InChIKey of tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RYXMDWNXZYWLRL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-12-11-16(13-32)29-21-19-17(5-4-6-18(19)25)20(30-31-21)14-7-9-15(10-8-14)24(26,27)28/h4-10,16H,11-13H2,1-3H3,(H,29,31)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 476.47 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169259258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).