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

C23H24F3N5O3 — CID 169259238

IUPACtert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1
InChIInChI=1S/C23H24F3N5O3/c1-22(2,3)34-21(33)31-11-16(17(32)12-31)28-20-15-5-4-10-27-19(15)18(29-30-20)13-6-8-14(9-7-13)23(24,25)26/h4-10,16-17,32H,11-12H2,1-3H3,(H,28,30)/t16-,17+/m1/s1
InChIKeyAWNKIYVKQJCUQB-SJORKVTESA-N
MW475.47 g/mol
LogP4.10
Rot. Bonds3

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

tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 169259238) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
PubChem CID169259238
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Nametert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1
InChIInChI=1S/C23H24F3N5O3/c1-22(2,3)34-21(33)31-11-16(17(32)12-31)28-20-15-5-4-10-27-19(15)18(29-30-20)13-6-8-14(9-7-13)23(24,25)26/h4-10,16-17,32H,11-12H2,1-3H3,(H,28,30)/t16-,17+/m1/s1
InChIKeyAWNKIYVKQJCUQB-SJORKVTESA-N
XLogP4.10
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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 (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
1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259307
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
(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate
CID 12972774
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 (3R,4R)-3-[(3,5-dimethyl-2-pyridinyl)amino]-4-hydroxypyrrolidine-1-carboxylate
CID 134494361
tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099
tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate
CID 146402323

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate (CID 169259238) is tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is AWNKIYVKQJCUQB-SJORKVTESA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-22(2,3)34-21(33)31-11-16(17(32)12-31)28-20-15-5-4-10-27-19(15)18(29-30-20)13-6-8-14(9-7-13)23(24,25)26/h4-10,16-17,32H,11-12H2,1-3H3,(H,28,30)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 475.47 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169259238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).