benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate

C35H42F2N6O5 — CID 71272117

IUPACbenzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H42F2N6O5/c1-5-43(26-13-15-41(16-14-26)34(46)47-22-23-9-7-6-8-10-23)31(44)24-18-38-32(39-19-24)42-20-28(27-17-25(36)11-12-29(27)37)30(21-42)40-33(45)48-35(2,3)4/h6-12,17-19,26,28,30H,5,13-16,20-22H2,1-4H3,(H,40,45)
InChIKeyXZMGWPRFCNLXGI-UHFFFAOYSA-N
MW664.75 g/mol
LogP5.52
Rot. Bonds8

About benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate

benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate (PubChem CID 71272117) has the molecular formula C35H42F2N6O5 and a molecular weight of 664.75 g/mol. Its IUPAC name is benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate
PubChem CID71272117
Molecular FormulaC35H42F2N6O5
Molecular Weight664.75 g/mol
Exact Mass664.32
IUPAC Namebenzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H42F2N6O5/c1-5-43(26-13-15-41(16-14-26)34(46)47-22-23-9-7-6-8-10-23)31(44)24-18-38-32(39-19-24)42-20-28(27-17-25(36)11-12-29(27)37)30(21-42)40-33(45)48-35(2,3)4/h6-12,17-19,26,28,30H,5,13-16,20-22H2,1-4H3,(H,40,45)
InChIKeyXZMGWPRFCNLXGI-UHFFFAOYSA-N
XLogP5.52
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-(4-((S)-1-(4-((S)-4-isopropyl-2-oxooxazolidin-3-yl)pyrimidin-2-ylamino)ethyl)benzyl)piperazine-1-carboxylate
CID 86730259
Benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
CID 118005791
Benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
US9868729, Example 41
CID 58014922
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 10143894
N-[[(5S)-3-[3-fluoro-4-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10187923
benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 16663148
benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
CID 66691654
benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 66691950
benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
CID 66691955
benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
CID 66692356
Benzyl 3-(butoxycarbonylamino)-2-[3-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(pyrimidin-5-yloxymethyl)piperidine-1-carboxylate
CID 66693526

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate (CID 71272117) is benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate is CCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate?
The InChIKey is XZMGWPRFCNLXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N6O5/c1-5-43(26-13-15-41(16-14-26)34(46)47-22-23-9-7-6-8-10-23)31(44)24-18-38-32(39-19-24)42-20-28(27-17-25(36)11-12-29(27)37)30(21-42)40-33(45)48-35(2,3)4/h6-12,17-19,26,28,30H,5,13-16,20-22H2,1-4H3,(H,40,45).
What are the key properties of benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate?
benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate has a molecular weight of 664.75 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71272117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).