tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

C34H46F2N8O4 — CID 78047263

IUPACtert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
SMILESCCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(C)c(F)cc3F)C2)nc1)C1CCN(c2nc(C(C)(C)C)no2)CC1
InChIInChI=1S/C34H46F2N8O4/c1-9-44(22-10-12-42(13-11-22)31-40-29(41-48-31)33(3,4)5)28(45)21-16-37-30(38-17-21)43-18-24(23-14-20(2)25(35)15-26(23)36)27(19-43)39-32(46)47-34(6,7)8/h14-17,22,24,27H,9-13,18-19H2,1-8H3,(H,39,46)
InChIKeyQBYUTOHNVHDCQN-UHFFFAOYSA-N
MW668.79 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 78047263) has the molecular formula C34H46F2N8O4 and a molecular weight of 668.79 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
PubChem CID78047263
Molecular FormulaC34H46F2N8O4
Molecular Weight668.79 g/mol
Exact Mass668.36
IUPAC Nametert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
SMILESCCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(C)c(F)cc3F)C2)nc1)C1CCN(c2nc(C(C)(C)C)no2)CC1
InChIInChI=1S/C34H46F2N8O4/c1-9-44(22-10-12-42(13-11-22)31-40-29(41-48-31)33(3,4)5)28(45)21-16-37-30(38-17-21)43-18-24(23-14-20(2)25(35)15-26(23)36)27(19-43)39-32(46)47-34(6,7)8/h14-17,22,24,27H,9-13,18-19H2,1-8H3,(H,39,46)
InChIKeyQBYUTOHNVHDCQN-UHFFFAOYSA-N
XLogP5.37
TPSA129.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 144535390
tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 78047252
tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 71276150
tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123915769
ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate
CID 66693223
2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-ethylpyrimidine-5-carboxamide
CID 144535423
tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 77179949
benzyl 4-[ethyl-[2-[(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 71271946
tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 144535322
tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 144535355
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 144535392
tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 123998644

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (CID 78047263) is tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is CCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(C)c(F)cc3F)C2)nc1)C1CCN(c2nc(C(C)(C)C)no2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is QBYUTOHNVHDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2N8O4/c1-9-44(22-10-12-42(13-11-22)31-40-29(41-48-31)33(3,4)5)28(45)21-16-37-30(38-17-21)43-18-24(23-14-20(2)25(35)15-26(23)36)27(19-43)39-32(46)47-34(6,7)8/h14-17,22,24,27H,9-13,18-19H2,1-8H3,(H,39,46).
What are the key properties of tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 668.79 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 78047263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).