tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C33H39F3N8O5 — CID 155205645

IUPACtert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)ccc21
InChIInChI=1S/C33H39F3N8O5/c1-32(2,3)49-31(47)40(4)23-8-6-20-15-21(5-7-22(20)23)25-17-37-29-30(46)42(19-38-44(25)29)18-33(48)10-13-41(14-11-33)27(45)16-24(28(35)36)43-12-9-26(34)39-43/h5,7,9,12,15,17,19,23-24,28,48H,6,8,10-11,13-14,16,18H2,1-4H3
InChIKeyOBTGMJHWDPSZQT-UHFFFAOYSA-N
MW684.72 g/mol
LogP4.00
Rot. Bonds8

About tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 155205645) has the molecular formula C33H39F3N8O5 and a molecular weight of 684.72 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID155205645
Molecular FormulaC33H39F3N8O5
Molecular Weight684.72 g/mol
Exact Mass684.30
IUPAC Nametert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)ccc21
InChIInChI=1S/C33H39F3N8O5/c1-32(2,3)49-31(47)40(4)23-8-6-20-15-21(5-7-22(20)23)25-17-37-29-30(46)42(19-38-44(25)29)18-33(48)10-13-41(14-11-33)27(45)16-24(28(35)36)43-12-9-26(34)39-43/h5,7,9,12,15,17,19,23-24,28,48H,6,8,10-11,13-14,16,18H2,1-4H3
InChIKeyOBTGMJHWDPSZQT-UHFFFAOYSA-N
XLogP4.00
TPSA140.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 155205645) is tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(C(F)F)n6ccc(F)n6)CC5)cnn34)ccc21.
What is the InChIKey of tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is OBTGMJHWDPSZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8O5/c1-32(2,3)49-31(47)40(4)23-8-6-20-15-21(5-7-22(20)23)25-17-37-29-30(46)42(19-38-44(25)29)18-33(48)10-13-41(14-11-33)27(45)16-24(28(35)36)43-12-9-26(34)39-43/h5,7,9,12,15,17,19,23-24,28,48H,6,8,10-11,13-14,16,18H2,1-4H3.
What are the key properties of tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 684.72 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 155205645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).