tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate

C23H23F4N5O2 — CID 169259222

IUPACtert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)C1
InChIInChI=1S/C23H23F4N5O2/c1-22(2,3)34-21(33)32-11-16(24)17(12-32)29-20-19-15(5-4-10-28-19)18(30-31-20)13-6-8-14(9-7-13)23(25,26)27/h4-10,16-17H,11-12H2,1-3H3,(H,29,31)/t16-,17-/m1/s1
InChIKeyUNCGOQNOZJWYQF-IAGOWNOFSA-N
MW477.46 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 169259222) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
PubChem CID169259222
Molecular FormulaC23H23F4N5O2
Molecular Weight477.46 g/mol
Exact Mass477.18
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)C1
InChIInChI=1S/C23H23F4N5O2/c1-22(2,3)34-21(33)32-11-16(24)17(12-32)29-20-19-15(5-4-10-28-19)18(30-31-20)13-6-8-14(9-7-13)23(25,26)27/h4-10,16-17H,11-12H2,1-3H3,(H,29,31)/t16-,17-/m1/s1
InChIKeyUNCGOQNOZJWYQF-IAGOWNOFSA-N
XLogP5.08
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259238
tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
CID 175958366
tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
CID 169259258
tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
CID 169259566
N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-amine
CID 170553902
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
(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259307
(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311436
tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 149064933
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
tert-butyl (3S,4R)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 59576897

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate (CID 169259222) is tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is UNCGOQNOZJWYQF-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H23F4N5O2/c1-22(2,3)34-21(33)32-11-16(24)17(12-32)29-20-19-15(5-4-10-28-19)18(30-31-20)13-6-8-14(9-7-13)23(25,26)27/h4-10,16-17H,11-12H2,1-3H3,(H,29,31)/t16-,17-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 477.46 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169259222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).