tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate

C32H46F3N7O6 — CID 163278279

IUPACtert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H](C)c1cc(-c2cn3ncnc3c(OCCOCCC(CCC(F)(F)F)NC(=O)OC(C)(C)C)n2)ccn1
InChIInChI=1S/C32H46F3N7O6/c1-9-41(29(44)48-31(6,7)8)21(2)24-18-22(11-14-36-24)25-19-42-26(37-20-38-42)27(40-25)46-17-16-45-15-12-23(10-13-32(33,34)35)39-28(43)47-30(3,4)5/h11,14,18-21,23H,9-10,12-13,15-17H2,1-8H3,(H,39,43)/t21-,23?/m1/s1
InChIKeyZSBZTWGHMHDOMB-FKHAVUOCSA-N
MW681.76 g/mol
LogP6.53
Rot. Bonds14

About tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate

tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate (PubChem CID 163278279) has the molecular formula C32H46F3N7O6 and a molecular weight of 681.76 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate
PubChem CID163278279
Molecular FormulaC32H46F3N7O6
Molecular Weight681.76 g/mol
Exact Mass681.35
IUPAC Nametert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H](C)c1cc(-c2cn3ncnc3c(OCCOCCC(CCC(F)(F)F)NC(=O)OC(C)(C)C)n2)ccn1
InChIInChI=1S/C32H46F3N7O6/c1-9-41(29(44)48-31(6,7)8)21(2)24-18-22(11-14-36-24)25-19-42-26(37-20-38-42)27(40-25)46-17-16-45-15-12-23(10-13-32(33,34)35)39-28(43)47-30(3,4)5/h11,14,18-21,23H,9-10,12-13,15-17H2,1-8H3,(H,39,43)/t21-,23?/m1/s1
InChIKeyZSBZTWGHMHDOMB-FKHAVUOCSA-N
XLogP6.53
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[1-[4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220063
[2-[(1R)-1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-pyridinyl]boronic acid
CID 163278196
tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium
CID 175757496
1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220546
tert-butyl N-[1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-N-ethylcarbamate
CID 163278312
1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-1-propyl-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220180
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 163255731
tert-butyl N-[(1R)-1-[5-(8-but-3-enoxyimidazo[1,2-a]pyrazin-6-yl)-4-cyclopropyl-1,3-oxazol-2-yl]ethyl]-N-ethylcarbamate
CID 163278689
1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea
CID 174220373
1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea
CID 174220605
tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87519159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate (CID 163278279) is tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate is CCN(C(=O)OC(C)(C)C)[C@H](C)c1cc(-c2cn3ncnc3c(OCCOCCC(CCC(F)(F)F)NC(=O)OC(C)(C)C)n2)ccn1.
What is the InChIKey of tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate?
The InChIKey is ZSBZTWGHMHDOMB-FKHAVUOCSA-N. The full InChI is InChI=1S/C32H46F3N7O6/c1-9-41(29(44)48-31(6,7)8)21(2)24-18-22(11-14-36-24)25-19-42-26(37-20-38-42)27(40-25)46-17-16-45-15-12-23(10-13-32(33,34)35)39-28(43)47-30(3,4)5/h11,14,18-21,23H,9-10,12-13,15-17H2,1-8H3,(H,39,43)/t21-,23?/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate?
tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate has a molecular weight of 681.76 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(1R)-1-[4-[8-[2-[6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 163278279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).