tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate

C24H27BrF6N4O2 — CID 59614321

IUPACtert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27BrF6N4O2/c1-5-18-9-19(13-35(18)21(36)37-22(2,3)4)34(20-32-10-17(25)11-33-20)12-14-6-15(23(26,27)28)8-16(7-14)24(29,30)31/h6-8,10-11,18-19H,5,9,12-13H2,1-4H3/t18-,19+/m1/s1
InChIKeyCLCNRRHRYUMLKW-MOPGFXCFSA-N
MW597.40 g/mol
LogP7.07
Rot. Bonds5

About tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 59614321) has the molecular formula C24H27BrF6N4O2 and a molecular weight of 597.40 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
PubChem CID59614321
Molecular FormulaC24H27BrF6N4O2
Molecular Weight597.40 g/mol
Exact Mass596.12
IUPAC Nametert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27BrF6N4O2/c1-5-18-9-19(13-35(18)21(36)37-22(2,3)4)34(20-32-10-17(25)11-33-20)12-14-6-15(23(26,27)28)8-16(7-14)24(29,30)31/h6-8,10-11,18-19H,5,9,12-13H2,1-4H3/t18-,19+/m1/s1
InChIKeyCLCNRRHRYUMLKW-MOPGFXCFSA-N
XLogP7.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.40
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614380
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 87310455
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
CID 151361033
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634257
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
CID 74831661
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
CID 76675986
(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634420
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpiperidine-1-carboxylate
CID 89186242
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid
CID 74831747
oxan-4-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 74832113

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate (CID 59614321) is tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is CLCNRRHRYUMLKW-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H27BrF6N4O2/c1-5-18-9-19(13-35(18)21(36)37-22(2,3)4)34(20-32-10-17(25)11-33-20)12-14-6-15(23(26,27)28)8-16(7-14)24(29,30)31/h6-8,10-11,18-19H,5,9,12-13H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 597.40 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59614321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).