tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate

C34H51F2N7O7 — CID 163278318

IUPACtert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H](C)c1cc(-c2nc(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)c3nccn3n2)c(OC)cn1
InChIInChI=1S/C34H51F2N7O7/c1-11-42(31(45)50-33(6,7)8)22(2)25-20-24(26(46-10)21-38-25)27-40-29(28-37-15-16-43(28)41-27)48-19-18-47-17-13-23(12-14-34(9,35)36)39-30(44)49-32(3,4)5/h15-16,20-23H,11-14,17-19H2,1-10H3,(H,39,44)/t22-,23?/m1/s1
InChIKeyPKEPABFYJAGIFV-WTQRLHSKSA-N
MW707.82 g/mol
LogP6.63
Rot. Bonds16

About tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate

tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate (PubChem CID 163278318) has the molecular formula C34H51F2N7O7 and a molecular weight of 707.82 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate
PubChem CID163278318
Molecular FormulaC34H51F2N7O7
Molecular Weight707.82 g/mol
Exact Mass707.38
IUPAC Nametert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H](C)c1cc(-c2nc(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)c3nccn3n2)c(OC)cn1
InChIInChI=1S/C34H51F2N7O7/c1-11-42(31(45)50-33(6,7)8)22(2)25-20-24(26(46-10)21-38-25)27-40-29(28-37-15-16-43(28)41-27)48-19-18-47-17-13-23(12-14-34(9,35)36)39-30(44)49-32(3,4)5/h15-16,20-23H,11-14,17-19H2,1-10H3,(H,39,44)/t22-,23?/m1/s1
InChIKeyPKEPABFYJAGIFV-WTQRLHSKSA-N
XLogP6.63
TPSA151.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate (CID 163278318) is tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)[C@H](C)c1cc(-c2nc(OCCOCCC(CCC(C)(F)F)NC(=O)OC(C)(C)C)c3nccn3n2)c(OC)cn1.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate?
The InChIKey is PKEPABFYJAGIFV-WTQRLHSKSA-N. The full InChI is InChI=1S/C34H51F2N7O7/c1-11-42(31(45)50-33(6,7)8)22(2)25-20-24(26(46-10)21-38-25)27-40-29(28-37-15-16-43(28)41-27)48-19-18-47-17-13-23(12-14-34(9,35)36)39-30(44)49-32(3,4)5/h15-16,20-23H,11-14,17-19H2,1-10H3,(H,39,44)/t22-,23?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate?
tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate has a molecular weight of 707.82 g/mol, XLogP of 6.63, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-[4-[2-[6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptoxy]ethoxy]imidazo[2,1-f][1,2,4]triazin-2-yl]-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 163278318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).