tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate

C24H26F3N5O3 — CID 169259457

IUPACtert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCn1ccc2c(-c3ccc(C(F)(F)F)cc3)nnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O
InChIInChI=1S/C24H26F3N5O3/c1-23(2,3)35-22(34)32-12-9-16(13-32)28-20-18-17(10-11-31(4)21(18)33)19(29-30-20)14-5-7-15(8-6-14)24(25,26)27/h5-8,10-11,16H,9,12-13H2,1-4H3,(H,28,30)/t16-/m0/s1
InChIKeyMPEMOBTYMTYRIZ-INIZCTEOSA-N
MW489.50 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 169259457) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID169259457
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Nametert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCn1ccc2c(-c3ccc(C(F)(F)F)cc3)nnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O
InChIInChI=1S/C24H26F3N5O3/c1-23(2,3)35-22(34)32-12-9-16(13-32)28-20-18-17(10-11-31(4)21(18)33)19(29-30-20)14-5-7-15(8-6-14)24(25,26)27/h5-8,10-11,16H,9,12-13H2,1-4H3,(H,28,30)/t16-/m0/s1
InChIKeyMPEMOBTYMTYRIZ-INIZCTEOSA-N
XLogP4.44
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
CID 169259258
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 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
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 (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259238
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate is Cn1ccc2c(-c3ccc(C(F)(F)F)cc3)nnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O.
What is the InChIKey of tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is MPEMOBTYMTYRIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-23(2,3)35-22(34)32-12-9-16(13-32)28-20-18-17(10-11-31(4)21(18)33)19(29-30-20)14-5-7-15(8-6-14)24(25,26)27/h5-8,10-11,16H,9,12-13H2,1-4H3,(H,28,30)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169259457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).