tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate

C63H89F3N12O15S — CID 164984217

IUPACtert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
SMILESCCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(C(c2cncnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(OCC)OCC)cn1
InChIInChI=1S/C31H44N6O6.C23H35N5O6.C9H10F3NO3S/c1-10-40-27(41-11-2)25(22-16-35-36(19-22)24(18-32-9)21-14-12-13-15-21)23-17-33-20-34-26(23)37(28(38)42-30(3,4)5)29(39)43-31(6,7)8;1-9-31-17(32-10-2)11-16-18(15-12-26-27-13-15)24-14-25-19(16)28(20(29)33-22(3,4)5)21(30)34-23(6,7)8;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h16-21,25,27H,10-15H2,1-8H3;12-14,17H,9-11H2,1-8H3,(H,26,27);5,7H,1-4H2/b24-18-;;
InChIKeyFXPPFIGCJGMZRY-LLZNVLRPSA-N
MW1343.53 g/mol
LogP13.72
Rot. Bonds21

About tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate

tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate (PubChem CID 164984217) has the molecular formula C63H89F3N12O15S and a molecular weight of 1343.53 g/mol. Its IUPAC name is tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
PubChem CID164984217
Molecular FormulaC63H89F3N12O15S
Molecular Weight1343.53 g/mol
Exact Mass1342.62
IUPAC Nametert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
SMILESCCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(C(c2cncnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(OCC)OCC)cn1
InChIInChI=1S/C31H44N6O6.C23H35N5O6.C9H10F3NO3S/c1-10-40-27(41-11-2)25(22-16-35-36(19-22)24(18-32-9)21-14-12-13-15-21)23-17-33-20-34-26(23)37(28(38)42-30(3,4)5)29(39)43-31(6,7)8;1-9-31-17(32-10-2)11-16-18(15-12-26-27-13-15)24-14-25-19(16)28(20(29)33-22(3,4)5)21(30)34-23(6,7)8;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h16-21,25,27H,10-15H2,1-8H3;12-14,17H,9-11H2,1-8H3,(H,26,27);5,7H,1-4H2/b24-18-;;
InChIKeyFXPPFIGCJGMZRY-LLZNVLRPSA-N
XLogP13.72
TPSA318.18 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.53
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate?
The IUPAC name of tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate (CID 164984217) is tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate?
The canonical SMILES for tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate is CCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(C(c2cncnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(OCC)OCC)cn1.
What is the InChIKey of tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate?
The InChIKey is FXPPFIGCJGMZRY-LLZNVLRPSA-N. The full InChI is InChI=1S/C31H44N6O6.C23H35N5O6.C9H10F3NO3S/c1-10-40-27(41-11-2)25(22-16-35-36(19-22)24(18-32-9)21-14-12-13-15-21)23-17-33-20-34-26(23)37(28(38)42-30(3,4)5)29(39)43-31(6,7)8;1-9-31-17(32-10-2)11-16-18(15-12-26-27-13-15)24-14-25-19(16)28(20(29)33-22(3,4)5)21(30)34-23(6,7)8;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h16-21,25,27H,10-15H2,1-8H3;12-14,17H,9-11H2,1-8H3,(H,26,27);5,7H,1-4H2/b24-18-;;.
What are the key properties of tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate?
tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate has a molecular weight of 1343.53 g/mol, XLogP of 13.72, 21 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-2,2-diethoxyethyl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate is sourced from PubChem (CID 164984217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).