tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

C22H25BrF3N5O3 — CID 145136394

IUPACtert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25BrF3N5O3/c1-12-5-6-17(31(12)20(33)34-21(2,3)4)18(32)28-8-13-7-16(27-11-15(13)23)14-9-29-19(30-10-14)22(24,25)26/h7,9-12,17H,5-6,8H2,1-4H3,(H,28,32)/t12-,17-/m0/s1
InChIKeyLGLDWONZGGNQED-SJCJKPOMSA-N
MW544.37 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 145136394) has the molecular formula C22H25BrF3N5O3 and a molecular weight of 544.37 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID145136394
Molecular FormulaC22H25BrF3N5O3
Molecular Weight544.37 g/mol
Exact Mass543.11
IUPAC Nametert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25BrF3N5O3/c1-12-5-6-17(31(12)20(33)34-21(2,3)4)18(32)28-8-13-7-16(27-11-15(13)23)14-9-29-19(30-10-14)22(24,25)26/h7,9-12,17H,5-6,8H2,1-4H3,(H,28,32)/t12-,17-/m0/s1
InChIKeyLGLDWONZGGNQED-SJCJKPOMSA-N
XLogP4.72
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165140009
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
CID 165140585
(2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
CID 165138423
tert-butyl (3S)-3-[(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 171359144
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610404
{1-[2-[4-(4-Bromo-phenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoro-ethyl)-piperazine-1-carbonyl]-2-methyl-propyl}-carbamic acid methyl ester
CID 66621043
tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 66832514
(2R)-N-[[2-[2-[2-(3-fluoro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]-3H-pyrrol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 68233396
4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68580196
Tert-butyl 2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 77193794
(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
CID 90071576
(2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118007903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 145136394) is tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is LGLDWONZGGNQED-SJCJKPOMSA-N. The full InChI is InChI=1S/C22H25BrF3N5O3/c1-12-5-6-17(31(12)20(33)34-21(2,3)4)18(32)28-8-13-7-16(27-11-15(13)23)14-9-29-19(30-10-14)22(24,25)26/h7,9-12,17H,5-6,8H2,1-4H3,(H,28,32)/t12-,17-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 544.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 145136394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).