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

C59H81F3N12O15S — CID 164970422

IUPACtert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
SMILESCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2CC(OC)OC)cn1
InChIInChI=1S/C29H40N6O6.C21H31N5O6.C9H10F3NO3S/c1-28(2,3)40-26(36)35(27(37)41-29(4,5)6)25-21(14-23(38-8)39-9)24(31-18-32-25)20-15-33-34(17-20)22(16-30-7)19-12-10-11-13-19;1-20(2,3)31-18(27)26(19(28)32-21(4,5)6)17-14(9-15(29-7)30-8)16(22-12-23-17)13-10-24-25-11-13;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h15-19,23H,10-14H2,1-6,8-9H3;10-12,15H,9H2,1-8H3,(H,24,25);5,7H,1-4H2/b22-16-;;
InChIKeyDAWZWFDUZWYUNG-MPXZTSMHSA-N
MW1287.43 g/mol
LogP12.24
Rot. Bonds17

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

tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate (PubChem CID 164970422) has the molecular formula C59H81F3N12O15S and a molecular weight of 1287.43 g/mol. Its IUPAC name is tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-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-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
PubChem CID164970422
Molecular FormulaC59H81F3N12O15S
Molecular Weight1287.43 g/mol
Exact Mass1286.56
IUPAC Nametert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
SMILESCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2CC(OC)OC)cn1
InChIInChI=1S/C29H40N6O6.C21H31N5O6.C9H10F3NO3S/c1-28(2,3)40-26(36)35(27(37)41-29(4,5)6)25-21(14-23(38-8)39-9)24(31-18-32-25)20-15-33-34(17-20)22(16-30-7)19-12-10-11-13-19;1-20(2,3)31-18(27)26(19(28)32-21(4,5)6)17-14(9-15(29-7)30-8)16(22-12-23-17)13-10-24-25-11-13;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h15-19,23H,10-14H2,1-6,8-9H3;10-12,15H,9H2,1-8H3,(H,24,25);5,7H,1-4H2/b22-16-;;
InChIKeyDAWZWFDUZWYUNG-MPXZTSMHSA-N
XLogP12.24
TPSA318.18 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.43
LogP ≤ 512.24
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-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-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-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-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-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate (CID 164970422) is tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-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-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-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-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate is COC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2CC(OC)OC)cn1.
What is the InChIKey of tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate?
The InChIKey is DAWZWFDUZWYUNG-MPXZTSMHSA-N. The full InChI is InChI=1S/C29H40N6O6.C21H31N5O6.C9H10F3NO3S/c1-28(2,3)40-26(36)35(27(37)41-29(4,5)6)25-21(14-23(38-8)39-9)24(31-18-32-25)20-15-33-34(17-20)22(16-30-7)19-12-10-11-13-19;1-20(2,3)31-18(27)26(19(28)32-21(4,5)6)17-14(9-15(29-7)30-8)16(22-12-23-17)13-10-24-25-11-13;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h15-19,23H,10-14H2,1-6,8-9H3;10-12,15H,9H2,1-8H3,(H,24,25);5,7H,1-4H2/b22-16-;;.
What are the key properties of tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate?
tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-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 1287.43 g/mol, XLogP of 12.24, 17 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-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 164970422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).