N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide

C45H42F6N14O11 — CID 159573652

IUPACN-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide
SMILESCCC1OC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)CC1OCN=[N+]=[N-].[N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)OC1CO
InChIInChI=1S/C23H22F3N7O5.C22H20F3N7O6/c1-2-16-17(37-13-29-32-27)11-18(38-16)33-12-15(9-6-10-28-21(35)23(24,25)26)19(31-22(33)36)30-20(34)14-7-4-3-5-8-14;23-22(24,25)20(35)27-8-4-7-14-10-32(17-9-15(16(11-33)38-17)37-12-28-31-26)21(36)30-18(14)29-19(34)13-5-2-1-3-6-13/h3-5,7-8,12,16-18H,2,10-11,13H2,1H3,(H,28,35)(H,30,31,34,36);1-3,5-6,10,15-17,33H,8-9,11-12H2,(H,27,35)(H,29,30,34,36)
InChIKeyMIDAHJLIUGGQJC-UHFFFAOYSA-N
MW1068.91 g/mol
LogP4.33
Rot. Bonds16

About N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide

N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide (PubChem CID 159573652) has the molecular formula C45H42F6N14O11 and a molecular weight of 1068.91 g/mol. Its IUPAC name is N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide
PubChem CID159573652
Molecular FormulaC45H42F6N14O11
Molecular Weight1068.91 g/mol
Exact Mass1068.31
IUPAC NameN-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide
SMILESCCC1OC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)CC1OCN=[N+]=[N-].[N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)OC1CO
InChIInChI=1S/C23H22F3N7O5.C22H20F3N7O6/c1-2-16-17(37-13-29-32-27)11-18(38-16)33-12-15(9-6-10-28-21(35)23(24,25)26)19(31-22(33)36)30-20(34)14-7-4-3-5-8-14;23-22(24,25)20(35)27-8-4-7-14-10-32(17-9-15(16(11-33)38-17)37-12-28-31-26)21(36)30-18(14)29-19(34)13-5-2-1-3-6-13/h3-5,7-8,12,16-18H,2,10-11,13H2,1H3,(H,28,35)(H,30,31,34,36);1-3,5-6,10,15-17,33H,8-9,11-12H2,(H,27,35)(H,29,30,34,36)
InChIKeyMIDAHJLIUGGQJC-UHFFFAOYSA-N
XLogP4.33
TPSA340.85 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.91
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 86613610
N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 175677652
2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 129140452
N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 173484328
N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide
CID 166005071
N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 122677252
[[[(2S,3S,5S)-5-[2-amino-4-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 176808474
N-[1-[(2R,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]benzamide
CID 148539476
N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide
CID 176808439
2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]prop-2-ynyl]acetamide
CID 172500704
N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 70645203
CID 159914304
CID 159914304

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide (CID 159573652) is N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide is CCC1OC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)CC1OCN=[N+]=[N-].[N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)OC1CO.
What is the InChIKey of N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide?
The InChIKey is MIDAHJLIUGGQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O5.C22H20F3N7O6/c1-2-16-17(37-13-29-32-27)11-18(38-16)33-12-15(9-6-10-28-21(35)23(24,25)26)19(31-22(33)36)30-20(34)14-7-4-3-5-8-14;23-22(24,25)20(35)27-8-4-7-14-10-32(17-9-15(16(11-33)38-17)37-12-28-31-26)21(36)30-18(14)29-19(34)13-5-2-1-3-6-13/h3-5,7-8,12,16-18H,2,10-11,13H2,1H3,(H,28,35)(H,30,31,34,36);1-3,5-6,10,15-17,33H,8-9,11-12H2,(H,27,35)(H,29,30,34,36).
What are the key properties of N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide?
N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide has a molecular weight of 1068.91 g/mol, XLogP of 4.33, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 159573652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).