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

C30H34F2N4O3 — CID 166117497

IUPACtert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(CCC(F)(F)COCc4ccccc4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H34F2N4O3/c1-21-14-24(10-11-25(21)16-33-28(37)39-29(2,3)4)27-26-15-23(17-36(26)35-20-34-27)12-13-30(31,32)19-38-18-22-8-6-5-7-9-22/h5-11,14-15,17,20H,12-13,16,18-19H2,1-4H3,(H,33,37)
InChIKeyYJKFKRPLWJBPPF-UHFFFAOYSA-N
MW536.62 g/mol
LogP6.51
Rot. Bonds10

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

tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 166117497) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID166117497
Molecular FormulaC30H34F2N4O3
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Nametert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(CCC(F)(F)COCc4ccccc4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H34F2N4O3/c1-21-14-24(10-11-25(21)16-33-28(37)39-29(2,3)4)27-26-15-23(17-36(26)35-20-34-27)12-13-30(31,32)19-38-18-22-8-6-5-7-9-22/h5-11,14-15,17,20H,12-13,16,18-19H2,1-4H3,(H,33,37)
InChIKeyYJKFKRPLWJBPPF-UHFFFAOYSA-N
XLogP6.51
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 166117497) is tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)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-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ncnn3cc(CCC(F)(F)COCc4ccccc4)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is YJKFKRPLWJBPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-21-14-24(10-11-25(21)16-33-28(37)39-29(2,3)4)27-26-15-23(17-36(26)35-20-34-27)12-13-30(31,32)19-38-18-22-8-6-5-7-9-22/h5-11,14-15,17,20H,12-13,16,18-19H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 536.62 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-(3,3-difluoro-4-phenylmethoxybutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 166117497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).