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

C49H65F3N12O11S — CID 165045651

IUPACtert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
SMILESCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cn[nH]c1)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(NC(=O)OC(C)(C)C)c2CC(OC)OC)cn1
InChIInChI=1S/C24H32N6O4.C16H23N5O4.C9H10F3NO3S/c1-24(2,3)34-23(31)29-22-18(11-20(32-5)33-6)21(26-15-27-22)17-12-28-30(14-17)19(13-25-4)16-9-7-8-10-16;1-16(2,3)25-15(22)21-14-11(6-12(23-4)24-5)13(17-9-18-14)10-7-19-20-8-10;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h12-16,20H,7-11H2,1-3,5-6H3,(H,26,27,29,31);7-9,12H,6H2,1-5H3,(H,19,20)(H,17,18,21,22);5,7H,1-4H2/b19-13-;;
InChIKeyOVTSRBZKQLVICQ-SJNXHXLPSA-N
MW1087.19 g/mol
LogP9.58
Rot. Bonds17

About tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate (PubChem CID 165045651) has the molecular formula C49H65F3N12O11S and a molecular weight of 1087.19 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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
PubChem CID165045651
Molecular FormulaC49H65F3N12O11S
Molecular Weight1087.19 g/mol
Exact Mass1086.46
IUPAC Nametert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate
SMILESCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cn[nH]c1)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(NC(=O)OC(C)(C)C)c2CC(OC)OC)cn1
InChIInChI=1S/C24H32N6O4.C16H23N5O4.C9H10F3NO3S/c1-24(2,3)34-23(31)29-22-18(11-20(32-5)33-6)21(26-15-27-22)17-12-28-30(14-17)19(13-25-4)16-9-7-8-10-16;1-16(2,3)25-15(22)21-14-11(6-12(23-4)24-5)13(17-9-18-14)10-7-19-20-8-10;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h12-16,20H,7-11H2,1-3,5-6H3,(H,26,27,29,31);7-9,12H,6H2,1-5H3,(H,19,20)(H,17,18,21,22);5,7H,1-4H2/b19-13-;;
InChIKeyOVTSRBZKQLVICQ-SJNXHXLPSA-N
XLogP9.58
TPSA283.16 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.19
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate (CID 165045651) is tert-butyl N-[6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate is COC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cn[nH]c1)OC.N#CC=C(OS(=O)(=O)C(F)(F)F)C1CCCC1.[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(NC(=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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate?
The InChIKey is OVTSRBZKQLVICQ-SJNXHXLPSA-N. The full InChI is InChI=1S/C24H32N6O4.C16H23N5O4.C9H10F3NO3S/c1-24(2,3)34-23(31)29-22-18(11-20(32-5)33-6)21(26-15-27-22)17-12-28-30(14-17)19(13-25-4)16-9-7-8-10-16;1-16(2,3)25-15(22)21-14-11(6-12(23-4)24-5)13(17-9-18-14)10-7-19-20-8-10;10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h12-16,20H,7-11H2,1-3,5-6H3,(H,26,27,29,31);7-9,12H,6H2,1-5H3,(H,19,20)(H,17,18,21,22);5,7H,1-4H2/b19-13-;;.
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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate has a molecular weight of 1087.19 g/mol, XLogP of 9.58, 17 rotatable bonds, 3 hydrogen bond donors, and 19 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]carbamate;tert-butyl N-[5-(2,2-dimethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]carbamate;(2-cyano-1-cyclopentylethenyl) trifluoromethanesulfonate is sourced from PubChem (CID 165045651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).