1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate

C33H40F6N5O7+ — CID 123340799

IUPAC1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)OC[N+]1(C(=O)OC(C)(C)C)CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1
InChIInChI=1S/C33H39F6N5O7/c1-31(2,3)50-29(47)43-15-20(34)11-24(43)28(46)49-17-44(30(48)51-32(4,5)6)16-21(35)12-25(44)27(45)41-14-22-9-18(10-26(36)42-22)23-8-7-19(13-40-23)33(37,38)39/h7-10,13,20-21,24-25H,11-12,14-17H2,1-6H3/p+1
InChIKeyMELOFXBGQOFFSD-UHFFFAOYSA-O
MW732.70 g/mol
LogP5.63
Rot. Bonds7

About 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 123340799) has the molecular formula C33H40F6N5O7+ and a molecular weight of 732.70 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID123340799
Molecular FormulaC33H40F6N5O7+
Molecular Weight732.70 g/mol
Exact Mass732.28
IUPAC Name1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)OC[N+]1(C(=O)OC(C)(C)C)CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1
InChIInChI=1S/C33H39F6N5O7/c1-31(2,3)50-29(47)43-15-20(34)11-24(43)28(46)49-17-44(30(48)51-32(4,5)6)16-21(35)12-25(44)27(45)41-14-22-9-18(10-26(36)42-22)23-8-7-19(13-40-23)33(37,38)39/h7-10,13,20-21,24-25H,11-12,14-17H2,1-6H3/p+1
InChIKeyMELOFXBGQOFFSD-UHFFFAOYSA-O
XLogP5.63
TPSA137.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

US10626112, Example 346
CID 122696106
[2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate
CID 165138747
methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
CID 42101538
[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022810
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(6-(trifluoromethyl)pyridin-3-YL)propanoate
CID 57634158
N-(tert-Butoxycarbonyl)-3-(tert-butyl)-D-alanyl-3-(6-trifluoromethylpyridin-3-yl)-L-alanine methyl ester
CID 57677185
tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59108663
Methyl 2-(tert-butoxycarbonylamino)-3-(6-(2,3-difluorophenyl)pyridin-3-yl)propanoate
CID 59496653
[(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554366
[(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554387
[(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-pyridin-2-ylacetate
CID 59753378
1-Tert-butyl 2-methyl 4,4-difluoro-2-[4-(5-fluoropyridin-2-yl)benzyl]pyrrolidine-1,2-dicarboxylate
CID 66705602

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate (CID 123340799) is 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(F)CC1C(=O)OC[N+]1(C(=O)OC(C)(C)C)CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1.
What is the InChIKey of 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is MELOFXBGQOFFSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39F6N5O7/c1-31(2,3)50-29(47)43-15-20(34)11-24(43)28(46)49-17-44(30(48)51-32(4,5)6)16-21(35)12-25(44)27(45)41-14-22-9-18(10-26(36)42-22)23-8-7-19(13-40-23)33(37,38)39/h7-10,13,20-21,24-25H,11-12,14-17H2,1-6H3/p+1.
What are the key properties of 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 732.70 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[[4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123340799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).