tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

C41H41FN4O4 — CID 170946283

IUPACtert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(OC[C@H](F)COC(c4ccccc4)(c4ccccc4)c4ccccc4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C41H41FN4O4/c1-29-22-30(20-21-31(29)24-43-39(47)50-40(2,3)4)38-37-23-36(25-46(37)45-28-44-38)48-26-35(42)27-49-41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-23,25,28,35H,24,26-27H2,1-4H3,(H,43,47)/t35-/m0/s1
InChIKeyHNPVEDJDUFYEER-DHUJRADRSA-N
MW672.80 g/mol
LogP8.46
Rot. Bonds12

About tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 170946283) has the molecular formula C41H41FN4O4 and a molecular weight of 672.80 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID170946283
Molecular FormulaC41H41FN4O4
Molecular Weight672.80 g/mol
Exact Mass672.31
IUPAC Nametert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(OC[C@H](F)COC(c4ccccc4)(c4ccccc4)c4ccccc4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C41H41FN4O4/c1-29-22-30(20-21-31(29)24-43-39(47)50-40(2,3)4)38-37-23-36(25-46(37)45-28-44-38)48-26-35(42)27-49-41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-23,25,28,35H,24,26-27H2,1-4H3,(H,43,47)/t35-/m0/s1
InChIKeyHNPVEDJDUFYEER-DHUJRADRSA-N
XLogP8.46
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 170946283) is tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ncnn3cc(OC[C@H](F)COC(c4ccccc4)(c4ccccc4)c4ccccc4)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is HNPVEDJDUFYEER-DHUJRADRSA-N. The full InChI is InChI=1S/C41H41FN4O4/c1-29-22-30(20-21-31(29)24-43-39(47)50-40(2,3)4)38-37-23-36(25-46(37)45-28-44-38)48-26-35(42)27-49-41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-23,25,28,35H,24,26-27H2,1-4H3,(H,43,47)/t35-/m0/s1.
What are the key properties of tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 672.80 g/mol, XLogP of 8.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-[(2R)-2-fluoro-3-trityloxypropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 170946283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).