tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate

C33H45F3N8O3 — CID 166003781

IUPACtert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](/N=C/C(=C\N)Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C33H45F3N8O3/c1-31(2,3)23-10-13-43(19-23)29(45)40-17-22-8-7-21(15-26(22)33(34,35)36)27-9-12-38-28(42-27)41-25(16-37)18-39-24-11-14-44(20-24)30(46)47-32(4,5)6/h7-9,12,15-16,18,23-24H,10-11,13-14,17,19-20,37H2,1-6H3,(H,40,45)(H,38,41,42)/b25-16+,39-18+/t23?,24-/m0/s1
InChIKeyNXLKLLKYALVODU-TZTDZWEKSA-N
MW658.77 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate (PubChem CID 166003781) has the molecular formula C33H45F3N8O3 and a molecular weight of 658.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
PubChem CID166003781
Molecular FormulaC33H45F3N8O3
Molecular Weight658.77 g/mol
Exact Mass658.36
IUPAC Nametert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](/N=C/C(=C\N)Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C33H45F3N8O3/c1-31(2,3)23-10-13-43(19-23)29(45)40-17-22-8-7-21(15-26(22)33(34,35)36)27-9-12-38-28(42-27)41-25(16-37)18-39-24-11-14-44(20-24)30(46)47-32(4,5)6/h7-9,12,15-16,18,23-24H,10-11,13-14,17,19-20,37H2,1-6H3,(H,40,45)(H,38,41,42)/b25-16+,39-18+/t23?,24-/m0/s1
InChIKeyNXLKLLKYALVODU-TZTDZWEKSA-N
XLogP6.03
TPSA138.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139435
(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide
CID 166634307
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 118002787
1-[2-[2-Amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110253031
tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 171359227
2-methylpropyl N-[1-[4-[2-(difluoromethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 16097313
tert-butyl N-[(3R)-1-[6-[2-(difluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 16097325
N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403834
tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 24810436
2,2,2-trifluoro-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide
CID 25217825
tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 46946614
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CID 57461720

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate (CID 166003781) is tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](/N=C/C(=C\N)Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate?
The InChIKey is NXLKLLKYALVODU-TZTDZWEKSA-N. The full InChI is InChI=1S/C33H45F3N8O3/c1-31(2,3)23-10-13-43(19-23)29(45)40-17-22-8-7-21(15-26(22)33(34,35)36)27-9-12-38-28(42-27)41-25(16-37)18-39-24-11-14-44(20-24)30(46)47-32(4,5)6/h7-9,12,15-16,18,23-24H,10-11,13-14,17,19-20,37H2,1-6H3,(H,40,45)(H,38,41,42)/b25-16+,39-18+/t23?,24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate has a molecular weight of 658.77 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166003781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).